From 5beea7849061668f56c9f44ce05e6096ead0e50e Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Tue, 17 Mar 2026 13:31:38 +0100 Subject: [PATCH 01/24] bump eigen version --- pixi.lock | 1944 +++++++++++++++++++++++++++-------------------------- pixi.toml | 2 +- 2 files changed, 1001 insertions(+), 945 deletions(-) diff --git a/pixi.lock b/pixi.lock index ea79dc6..09e5d47 100644 --- a/pixi.lock +++ b/pixi.lock @@ -21,21 +21,21 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/astropy-iers-data-0.2026.3.9.0.47.45-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/async-timeout-5.0.1-pyhcf101f3_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/attr-2.5.2-h39aace5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/attr-2.5.2-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-25.4.0-pyhcf101f3_1.conda - 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libboost-headers >=1.88.0,<1.89.0a0 license: BSD-3-Clause license_family: BSD - size: 49400839 - timestamp: 1768717983132 + size: 61736387 + timestamp: 1773160008150 - conda: https://conda.anaconda.org/conda-forge/linux-64/wayland-1.24.0-hd6090a7_1.conda sha256: 3aa04ae8e9521d9b56b562376d944c3e52b69f9d2a0667f77b8953464822e125 md5: 035da2e4f5770f036ff704fa17aace24 diff --git a/pixi.toml b/pixi.toml index 4ee551e..9bb7e25 100644 --- a/pixi.toml +++ b/pixi.toml @@ -28,7 +28,7 @@ cmake = ">=4.2.3,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=1.14.6,<2", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.10,<4", build = "mpi_openmpi_*" } -eigen = ">=3.4.0,<4" +eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" time = ">=1.9,<2" From df3ccccad60675d64694460eb34310c6c281579c Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sat, 21 Mar 2026 15:01:49 +0100 Subject: [PATCH 02/24] sync small changes --- include/solver.h | 3 + pixi.lock | 2472 +++++++++++++++++++++++----------------------- pixi.toml | 2 +- src/main.cpp | 8 +- 4 files changed, 1255 insertions(+), 1230 deletions(-) diff --git a/include/solver.h b/include/solver.h index 69044ed..a058224 100644 --- a/include/solver.h +++ b/include/solver.h @@ -62,6 +62,7 @@ class Solver : private MixedBCController { double compute_error(RealArray &r); void CreateFFTWPlans(double *in, fftw_complex *transformed, double *out); + VectorXd homogenized_strain; VectorXd homogenized_stress; VectorXd get_homogenized_stress(); @@ -583,6 +584,8 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ printf("%+.12f ", strain_average[i]); printf(") \n\n"); } + homogenized_stress = stress_average; + homogenized_strain = strain_average; /* ====================================================================== * * u_total = g0·X + ũ (vector or scalar, decided at compile time) diff --git a/pixi.lock b/pixi.lock index 09e5d47..410770c 100644 --- a/pixi.lock +++ b/pixi.lock @@ -9,7 +9,7 @@ environments: linux-64: - 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runSolver<1, 3>(reader); + runSolver<1, 3>(reader, argv[1]); } else if (reader.problemType == "mechanical" && reader.strain_type == "small") { - runSolver<3, 6>(reader); + runSolver<3, 6>(reader, argv[1]); } else if (reader.problemType == "mechanical" && reader.strain_type == "large") { - runSolver<3, 9>(reader); + runSolver<3, 9>(reader, argv[1]); } else { throw std::invalid_argument(reader.problemType + " is not a valid problem type"); } From 3b864a5551c9839d11f5d332874529bff517e324 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Mon, 30 Mar 2026 11:06:10 +0200 Subject: [PATCH 03/24] constrain hdf5 version in build --- pixi.lock | 3852 +++++++++++++++++++++++++++-------------------------- pixi.toml | 7 +- 2 files changed, 1965 insertions(+), 1894 deletions(-) diff --git a/pixi.lock b/pixi.lock index 410770c..8c5d7cb 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,30 +11,29 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda - 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__osx >=11.0 - python >=3.14,<3.15.0a0 @@ -17318,8 +17388,8 @@ packages: - python_abi 3.14.* *_cp314 license: Apache-2.0 license_family: Apache - size: 909298 - timestamp: 1765836779269 + size: 910845 + timestamp: 1774358965067 - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.67.3-pyh8f84b5b_0.conda sha256: 9ef8e47cf00e4d6dcc114eb32a1504cc18206300572ef14d76634ba29dfe1eb6 md5: e5ce43272193b38c2e9037446c1d9206 diff --git a/pixi.toml b/pixi.toml index cbd6a19..442dd27 100644 --- a/pixi.toml +++ b/pixi.toml @@ -24,9 +24,10 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.3.0,<5" +cmake = ">=4.3.1,<5" openmpi-mpicxx = ">=5.0.10,<6" -hdf5 = { version = ">=1.14.6,<2", build = "mpi_openmpi_*" } +hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } +zlib = ">=1.3.2,<2" fftw = { version = ">=3.3.10,<4", build = "mpi_openmpi_*" } eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" @@ -70,7 +71,7 @@ pkg-config = "*" ninja = "*" [package.host-dependencies] -hdf5 = { version = "*", build = "* mpi_openmpi*" } +hdf5 = { version = ">=1.14.6,<2", build = "mpi_openmpi_*" } fftw = { version = "*", build = "* mpi_openmpi*" } openmpi-mpicxx = "*" eigen = "*" From 5a359180231d0493fce35476148fd792e2b1e5cb Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 6 Apr 2026 09:37:26 +0200 Subject: [PATCH 04/24] Bump prefix-dev/setup-pixi from 0.9.4 to 0.9.5 (#137) Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- .github/workflows/build_and_test.yaml | 2 +- .github/workflows/pixi_build.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/build_and_test.yaml b/.github/workflows/build_and_test.yaml index fdd22c4..075c5f8 100644 --- a/.github/workflows/build_and_test.yaml +++ b/.github/workflows/build_and_test.yaml @@ -33,7 +33,7 @@ jobs: uses: actions/checkout@v6 - name: Set up pixi - uses: prefix-dev/setup-pixi@v0.9.4 + uses: prefix-dev/setup-pixi@v0.9.5 with: environments: dashboard diff --git a/.github/workflows/pixi_build.yaml b/.github/workflows/pixi_build.yaml index 5ee0e31..6d132ff 100644 --- a/.github/workflows/pixi_build.yaml +++ b/.github/workflows/pixi_build.yaml @@ -23,7 +23,7 @@ jobs: uses: actions/checkout@v6 - name: Set up pixi - uses: prefix-dev/setup-pixi@v0.9.4 + uses: prefix-dev/setup-pixi@v0.9.5 with: environments: default From 4a95ec8b7fa44739a57cb2c48e7ea0fbb0189ae1 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Tue, 7 Apr 2026 09:14:46 +0200 Subject: [PATCH 05/24] sync lsearch changes --- include/solverCG.h | 20 +- pixi.lock | 702 ++++++++++++++++++++++----------------------- pixi.toml | 1 - 3 files changed, 361 insertions(+), 362 deletions(-) diff --git a/include/solverCG.h b/include/solverCG.h index d99f436..5a72baa 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -24,6 +24,7 @@ class SolverCG : public Solver { RealArray d_real; RealArray rnew_real; double alpha_warm{0.1}; + bool ls_converged{true}; void internalSolve(); void LineSearchSecant(); @@ -91,7 +92,7 @@ void SolverCG::internalSolve() delta0 = delta; delta = dotProduct(v_r_real, s_real); - d_real = s_real + fmax(0, (delta - deltamid) / delta0) * d_real; + d_real = s_real + (ls_converged ? fmax(0.0, (delta - deltamid) / delta0) : 0.0) * d_real; if (islinear && !this->isMixedBCActive()) { Matrix res_e; @@ -119,29 +120,28 @@ void SolverCG::internalSolve() template void SolverCG::LineSearchSecant() { - double err = 10.0; const int MaxIter = this->reader.ls_max_iter; const double tol = this->reader.ls_tol; int _iter = 0; double alpha_prev = 0.0; double alpha_curr = alpha_warm; - double rpd = dotProduct(v_r_real, d_real); + const double rpd0 = dotProduct(v_r_real, d_real); + double rpd = rpd0; v_u_real += d_real * alpha_curr; this->updateMixedBC(); this->template compute_residual<0>(rnew_real, v_u_real); double r1pd = dotProduct(rnew_real, d_real); double denom, alpha_next; - while (_iter < MaxIter && err > tol) { + while (_iter < MaxIter && fabs(r1pd) > tol * fabs(rpd0)) { denom = r1pd - rpd; if (fabs(denom) < 1e-14 * (fabs(r1pd) + fabs(rpd))) break; alpha_next = alpha_curr - r1pd * (alpha_curr - alpha_prev) / denom; - if (alpha_next <= 0.0) + if (alpha_next <= 0.0 || alpha_next > 10.0) alpha_next = 0.5 * (alpha_prev + alpha_curr); - err = fabs(alpha_next - alpha_curr); v_u_real += d_real * (alpha_next - alpha_curr); alpha_prev = alpha_curr; @@ -149,14 +149,14 @@ void SolverCG::LineSearchSecant() alpha_curr = alpha_next; _iter++; - this->updateMixedBC(); this->template compute_residual<0>(rnew_real, v_u_real); r1pd = dotProduct(rnew_real, d_real); } - alpha_warm = (_iter == MaxIter && err > tol) ? 0.1 : alpha_curr; - v_r_real = rnew_real; + ls_converged = (fabs(r1pd) <= tol * fabs(rpd0)); + alpha_warm = ls_converged ? alpha_curr : 0.1; + v_r_real = rnew_real; if (this->world_rank == 0) - printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, err); + printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, fabs(rpd0) > 0.0 ? fabs(r1pd) / fabs(rpd0) : 0.0); } template diff --git a/pixi.lock b/pixi.lock index 8c5d7cb..829f9f8 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,14 +11,14 @@ environments: - 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- conda: https://conda.anaconda.org/conda-forge/noarch/astropy-iers-data-0.2026.3.30.0.54.34-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/astropy-iers-data-0.2026.4.6.0.54.57-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/async-timeout-5.0.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda @@ -48,7 +48,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/botocore-1.42.70-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bottleneck-1.6.0-np2py314h56abb78_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/boule-0.5.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/boule-0.6.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bqplot-0.12.45-pyhe01879c_0.conda - 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double-conversion >=3.4.0,<3.5.0a0 - - libtheora >=1.1.1,<1.2.0a0 - - libzlib >=1.3.1,<2.0a0 + - libzlib >=1.3.2,<2.0a0 + - libexpat >=2.7.5,<3.0a0 - hdf5 >=1.14.6,<1.14.7.0a0 + - libjpeg-turbo >=3.1.2,<4.0a0 + - fmt >=12.1.0,<12.2.0a0 + - libsqlite >=3.52.0,<4.0a0 + - lz4-c >=1.10.0,<1.11.0a0 + - libpng >=1.6.56,<1.7.0a0 constrains: - libboost-headers >=1.88.0,<1.89.0a0 license: BSD-3-Clause license_family: BSD - size: 61744691 - timestamp: 1773872579274 + size: 61915734 + timestamp: 1775133319656 - conda: https://conda.anaconda.org/conda-forge/linux-64/wayland-1.25.0-hd6090a7_0.conda sha256: ea374d57a8fcda281a0a89af0ee49a2c2e99cc4ac97cf2e2db7064e74e764bdb md5: 996583ea9c796e5b915f7d7580b51ea6 diff --git a/pixi.toml b/pixi.toml index 442dd27..08505bb 100644 --- a/pixi.toml +++ b/pixi.toml @@ -27,7 +27,6 @@ cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ fil cmake = ">=4.3.1,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } -zlib = ">=1.3.2,<2" fftw = { version = ">=3.3.10,<4", build = "mpi_openmpi_*" } eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" From 4455d005f366919841a4bf65a3cc8faf726afc00 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Tue, 21 Apr 2026 12:51:55 +0200 Subject: [PATCH 06/24] sync line search changes from feature-early-yield --- include/solverCG.h | 34 +- pixi.lock | 3534 ++++++++--------- pixi.toml | 8 +- ...est_homogenized_tangent_within_VRbounds.py | 165 - 4 files changed, 1766 insertions(+), 1975 deletions(-) delete mode 100644 test/pytest/test_homogenized_tangent_within_VRbounds.py diff --git a/include/solverCG.h b/include/solverCG.h index 5a72baa..842317c 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -92,9 +92,8 @@ void SolverCG::internalSolve() delta0 = delta; delta = dotProduct(v_r_real, s_real); - d_real = s_real + (ls_converged ? fmax(0.0, (delta - deltamid) / delta0) : 0.0) * d_real; - if (islinear && !this->isMixedBCActive()) { + d_real = s_real + fmax(0.0, (delta - deltamid) / delta0) * d_real; Matrix res_e; this->template compute_residual_basic<0>(rnew_real, d_real, [&](Matrix &ue, int phase_id, ptrdiff_t element_idx) -> Matrix & { @@ -107,11 +106,15 @@ void SolverCG::internalSolve() v_r_real -= alpha * rnew_real; v_u_real -= alpha * d_real; } else { + d_real = s_real + (ls_converged ? fmax(0.0, (delta - deltamid) / delta0) : 0.0) * d_real; LineSearchSecant(); } iter++; err_rel = this->compute_error(v_r_real); + + if (iter >= 2 && this->err_all[iter] > this->err_all[iter - 1] && this->err_all[iter - 1] > this->err_all[iter - 2]) + ls_converged = false; // Force a CG restart } if (this->world_rank == 0) printf("# Complete FANS - Conjugate Gradient Solver \n"); @@ -126,15 +129,20 @@ void SolverCG::LineSearchSecant() double alpha_prev = 0.0; double alpha_curr = alpha_warm; - const double rpd0 = dotProduct(v_r_real, d_real); - double rpd = rpd0; + double rpd = dotProduct(v_r_real, d_real); + if (rpd >= 0.0) { + ls_converged = false; + alpha_warm = 0.1; + return; + } v_u_real += d_real * alpha_curr; this->updateMixedBC(); this->template compute_residual<0>(rnew_real, v_u_real); - double r1pd = dotProduct(rnew_real, d_real); + double r1pd = dotProduct(rnew_real, d_real); + const double r1pd0 = this->isMixedBCActive() ? r1pd : rpd; double denom, alpha_next; - while (_iter < MaxIter && fabs(r1pd) > tol * fabs(rpd0)) { + while (_iter < MaxIter && fabs(r1pd) > tol * fabs(r1pd0)) { denom = r1pd - rpd; if (fabs(denom) < 1e-14 * (fabs(r1pd) + fabs(rpd))) break; @@ -152,11 +160,17 @@ void SolverCG::LineSearchSecant() this->template compute_residual<0>(rnew_real, v_u_real); r1pd = dotProduct(rnew_real, d_real); } - ls_converged = (fabs(r1pd) <= tol * fabs(rpd0)); - alpha_warm = ls_converged ? alpha_curr : 0.1; - v_r_real = rnew_real; + ls_converged = (fabs(r1pd) <= tol * fabs(r1pd0)); + if (ls_converged) { + alpha_warm = alpha_curr; + v_r_real = rnew_real; + } else { + v_u_real -= d_real * alpha_curr; + alpha_warm = 0.1; + } + if (this->world_rank == 0) - printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, fabs(rpd0) > 0.0 ? fabs(r1pd) / fabs(rpd0) : 0.0); + printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, fabs(r1pd0) > 0.0 ? fabs(r1pd) / fabs(r1pd0) : 0.0); } template diff --git a/pixi.lock b/pixi.lock index 829f9f8..e035181 100644 --- a/pixi.lock +++ b/pixi.lock @@ -18,7 +18,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/aom-3.9.1-hac33072_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/astropy-7.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/astropy-base-7.2.0-py314hc02f841_0.conda - 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- conda: https://conda.anaconda.org/conda-forge/noarch/fonttools-4.62.0-pyh7db6752_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonttools-4.62.1-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/frozenlist-1.7.0-pyhf298e5d_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.3.0-pyhd8ed1ab_0.conda @@ -115,17 +115,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.0-py314h28848ee_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.14-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/h5py-3.16.0-nompi_py314hc32fe06_101.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/harfbuzz-13.2.1-h6083320_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/h5py-3.16.0-nompi_py314hc32fe06_102.conda + - 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libgcc >=14 + license: MIT + license_family: MIT + size: 569539 + timestamp: 1766155414260 - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-h280c20c_3.conda sha256: 6d9ea2f731e284e9316d95fa61869fe7bbba33df7929f82693c121022810f4ad md5: a77f85f77be52ff59391544bfe73390a @@ -18863,16 +18805,16 @@ packages: license_family: BSD size: 204043 timestamp: 1766549790975 -- conda: https://conda.anaconda.org/conda-forge/noarch/zipp-3.23.0-pyhcf101f3_1.conda - sha256: b4533f7d9efc976511a73ef7d4a2473406d7f4c750884be8e8620b0ce70f4dae - md5: 30cd29cb87d819caead4d55184c1d115 +- conda: https://conda.anaconda.org/conda-forge/noarch/zipp-3.23.1-pyhcf101f3_0.conda + sha256: 523616c0530d305d2216c2b4a8dfd3872628b60083255b89c5e0d8c42e738cca + md5: e1c36c6121a7c9c76f2f148f1e83b983 depends: - python >=3.10 - python license: MIT license_family: MIT - size: 24194 - timestamp: 1764460141901 + size: 24461 + timestamp: 1776131454755 - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_2.conda sha256: 245c9ee8d688e23661b95e3c6dd7272ca936fabc03d423cdb3cdee1bbcf9f2f2 md5: c2a01a08fc991620a74b32420e97868a diff --git a/pixi.toml b/pixi.toml index 08505bb..1771bbd 100644 --- a/pixi.toml +++ b/pixi.toml @@ -8,11 +8,11 @@ preview = ["pixi-build"] fans = { path = "." } [feature.dashboard.dependencies] -python = ">=3.14.3,<3.15" -pytest = ">=9.0.2,<10" +python = ">=3.14.4,<3.15" +pytest = ">=9.0.3,<10" pre-commit = ">=4.5.1,<5" ipykernel = ">=7.2.0,<8" -time = ">=1.9,<2" +time = ">=1.10,<2" MSUtils = ">=0.1.0,<0.2" [feature.dashboard.tasks] @@ -30,7 +30,7 @@ hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.10,<4", build = "mpi_openmpi_*" } eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" -time = ">=1.9,<2" +time = ">=1.10,<2" [tasks] test = { cmd = "pytest -v -s --from-pixi", cwd = "test/pytest", depends-on = ["test-fans"] } diff --git a/test/pytest/test_homogenized_tangent_within_VRbounds.py b/test/pytest/test_homogenized_tangent_within_VRbounds.py deleted file mode 100644 index aeb73a2..0000000 --- a/test/pytest/test_homogenized_tangent_within_VRbounds.py +++ /dev/null @@ -1,165 +0,0 @@ -import numpy as np -import json -import pytest -from MSUtils.fans_dashboard.utils import identify_hierarchy, extract_and_organize_data -from MSUtils.fans_dashboard.tensortools import ( - Ciso, - compute_VoigtReuss_bounds, - is_spd, - compute_volume_fractions, -) - - -def test_homogenized_tangent_within_VRbounds(test_files): - """ - This test verifies that the homogenized tangent is within Voigt and Reuss bounds - for all microstructures and load cases for linear elastic and thermal problems. - - Parameters - ---------- - test_files : tuple - A tuple containing (input_json_file, results_h5_file) paths. - - input_json_file: Path to the JSON file containing configuration data - - results_h5_file: Path to the HDF5 file containing simulation results - """ - input_json_file, results_h5_file = test_files - print(f"Running test on: {input_json_file} and {results_h5_file}") - - # Load the input json file to check material model and properties - with open(input_json_file, "r") as f: - input_data = json.load(f) - - # Try to access results or top-level fields - if "results" not in input_data: - print(f"ERROR: 'results' field not found in input_data") - for key in input_data: - print(f"- {key}: {type(input_data[key])}") - results = input_data.get("results", []) - - # Get material model - mat_model = input_data.get("matmodel") - - # Skip if not a linear model we're interested in - if mat_model not in ["LinearElasticIsotropic", "LinearThermalIsotropic"]: - pytest.skip( - f"Skipping test: Material model {mat_model} is not supported for bounds check" - ) - return - - # Check if homogenized_tangent field is available - if "homogenized_tangent" not in results: - pytest.skip( - f"Skipping test: No homogenized_tangent field found in {input_json_file}" - ) - return - - # Check if microstructure field is available - if "microstructure" not in results: - pytest.skip( - f"Skipping test: No microstructure field found in {input_json_file}" - ) - return - - # Extract hierarchy information from the h5 file - hierarchy = identify_hierarchy(results_h5_file) - - # Load the data from the HDF5 file - microstructures_to_load = list(hierarchy.keys()) - - quantities_to_load = ["homogenized_tangent", "microstructure"] - - time_steps_to_load = [] - load_cases_to_load = [] - - # Get all unique load cases across all microstructures - for microstructure in microstructures_to_load: - for load_case in hierarchy[microstructure].keys(): - if load_case not in load_cases_to_load: - load_cases_to_load.append(load_case) - - # Extract the specified data, organized and sorted by time steps - data = extract_and_organize_data( - results_h5_file, - hierarchy, - quantities_to_load, - microstructures_to_load, - load_cases_to_load, - time_steps_to_load, - ) - - print(f"\nVerifying homogenized tangent is within Voigt and Reuss bounds...") - - # Get material properties based on material model - material_properties = input_data.get("material_properties", {}) - - for microstructure_name in microstructures_to_load: - # Get the microstructure data and compute volume fractions - if ( - "microstructure" - not in data[microstructure_name][list(data[microstructure_name].keys())[0]] - ): - print(f"Skipping {microstructure_name}: Missing microstructure data") - continue - - microstructure_data = data[microstructure_name][ - list(data[microstructure_name].keys())[0] - ]["microstructure"] - volume_fractions = compute_volume_fractions(microstructure_data) - - # Create phase tensors based on material model - phase_tensors = [] - if mat_model == "LinearThermalIsotropic": - conductivities = material_properties.get("conductivity") - for k in conductivities: - # Create conductivity tensor (diagonal matrix with conductivity values) - phase_tensors.append(k * np.eye(3)) - elif mat_model == "LinearElasticIsotropic": - bulk_moduli = material_properties.get("bulk_modulus") - shear_moduli = material_properties.get("shear_modulus") - for k, g in zip(bulk_moduli, shear_moduli): - phase_tensors.append(Ciso(k, g)) - - # Compute Voigt and Reuss bounds - voigt, reuss = compute_VoigtReuss_bounds(phase_tensors, volume_fractions) - - for load_case in load_cases_to_load: - if load_case in hierarchy[microstructure_name]: - if "homogenized_tangent" not in data[microstructure_name][load_case]: - print( - f"Skipping {microstructure_name}/{load_case}: Missing homogenized_tangent field" - ) - continue - - tangent_data = data[microstructure_name][load_case][ - "homogenized_tangent" - ] - - # Check each time step - for time_idx, homogenized_tangent in enumerate(tangent_data): - # Check if homogenized_tangent is within bounds - # Voigt - homogenized_tangent should be SPD (positive eigenvalues) - voigt_minus_hom, voigt_eigs = is_spd(voigt - homogenized_tangent) - - # homogenized_tangent - Reuss should be SPD (positive eigenvalues) - hom_minus_reuss, reuss_eigs = is_spd(homogenized_tangent - reuss) - - assert voigt_minus_hom, ( - f"For microstructure {microstructure_name}, load case {load_case}, time step {time_idx}: " - f"Homogenized tangent exceeds Voigt bound." - f"\nMin eigenvalue of (Voigt - Homogenized): {min(voigt_eigs)}" - ) - - assert hom_minus_reuss, ( - f"For microstructure {microstructure_name}, load case {load_case}, time step {time_idx}: " - f"Homogenized tangent is below Reuss bound." - f"\nMin eigenvalue of (Homogenized - Reuss): {min(reuss_eigs)}" - ) - - print( - f"Verified: {microstructure_name}, load case {load_case} - homogenized tangent is within bounds " - f"({tangent_data.shape[0]} time steps)" - ) - - -if __name__ == "__main__": - pytest.main(["-v", "-s", __file__]) From cf7c716a891565f2e86c9b17d3d65e027380f8dc Mon Sep 17 00:00:00 2001 From: Ishaan Desai Date: Tue, 21 Apr 2026 17:02:20 +0200 Subject: [PATCH 07/24] Pin micro-manager-precice version to 0.8.0 due to pyFANS API incompatibility (#138) --- .github/workflows/test_pyfans.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test_pyfans.yaml b/.github/workflows/test_pyfans.yaml index 80f074e..251dd4c 100644 --- a/.github/workflows/test_pyfans.yaml +++ b/.github/workflows/test_pyfans.yaml @@ -41,7 +41,7 @@ jobs: run: | python3 -m venv .venv . .venv/bin/activate - pip install micro-manager-precice + pip install micro-manager-precice==0.8.0 - name: Configure working-directory: ${{ env.FANS_BUILD_DIR }} From ea324611864a8e3f01672a1d5c93d422af204661 Mon Sep 17 00:00:00 2001 From: Alex Hocks <73783301+Snapex2409@users.noreply.github.com> Date: Thu, 7 May 2026 10:12:57 +0200 Subject: [PATCH 08/24] MPI communicator abstraction (#139) * enable switching of MPI comm * add changelog * add doc * fix pixi lock file * apply requested changes * minor changes --------- Co-authored-by: sanathkeshav --- CHANGELOG.md | 4 +++ include/reader.h | 8 ++++-- include/solver.h | 28 +++++++++--------- include/solverCG.h | 2 +- pixi.lock | 71 ++++++++++++++++++++++++++++++++++++++++------ pyfans/micro.cpp | 31 +++++++++++++++++++- pyfans/micro.hpp | 6 +++- src/main.cpp | 2 +- src/reader.cpp | 32 ++++++++++----------- 9 files changed, 139 insertions(+), 45 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d2e2f7e..2aa64b8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,9 @@ # FANS Changelog +## latest + +- Added MPI communicator abstraction [#139](https://github.com/DataAnalyticsEngineering/FANS/pull/139) + ## v0.6.2 - Fix bug demanding a leading slash in the datasetname and exiting ungracefully [#123](https://github.com/DataAnalyticsEngineering/FANS/pull/123) diff --git a/include/reader.h b/include/reader.h index cccff29..75a504b 100644 --- a/include/reader.h +++ b/include/reader.h @@ -17,6 +17,7 @@ class Reader { public: // Default constructor Reader() = default; + Reader(const MPI_Comm &comm); // Destructor to free allocated memory ~Reader(); @@ -53,8 +54,9 @@ class Reader { unsigned short *ms{nullptr}; // Micro-structure bool is_zyx = true; - int world_rank; - int world_size; + int world_rank; + int world_size; + MPI_Comm communicator; ptrdiff_t alloc_local; ptrdiff_t local_n0; @@ -63,7 +65,7 @@ class Reader { ptrdiff_t local_1_start; // void Setup(ptrdiff_t howmany); - void ReadInputFile(char input_fn[]); + void ReadInputFile(const std::string &input_fn); void ReadMS(int hm); void ComputeVolumeFractions(); // void ReadHDF5(char file_name[], char dset_name[]); diff --git a/include/solver.h b/include/solver.h index a058224..3858a42 100644 --- a/include/solver.h +++ b/include/solver.h @@ -18,6 +18,7 @@ class Solver : private MixedBCController { const int world_rank; const int world_size; + MPI_Comm communicator; const ptrdiff_t n_x, n_y, n_z; // NOTE: the order in the declaration is very important because it is the same order in which the later initialization via member initializer lists takes place @@ -109,6 +110,7 @@ Solver::Solver(Reader &reader, MaterialManager * matmanager(matmgr), world_rank(reader.world_rank), world_size(reader.world_size), + communicator(reader.communicator), n_x(reader.dims[0]), n_y(reader.dims[1]), n_z(reader.dims[2]), @@ -219,8 +221,8 @@ void Solver::CreateFFTWPlans(double *in, fftw_complex *transform // But, according to https://fftw.org/doc/MPI-Plan-Creation.html the BLOCK sizes must be the same: // "These must be the same block sizes as were passed to the corresponding ‘local_size’ function" const ptrdiff_t n[3] = {n_x, n_y, n_z}; - planfft = fftw_mpi_plan_many_dft_r2c(rank, n, howmany, iblock, oblock, in, transformed, MPI_COMM_WORLD, FFTW_MEASURE | FFTW_MPI_TRANSPOSED_OUT); - planifft = fftw_mpi_plan_many_dft_c2r(rank, n, howmany, iblock, oblock, transformed, out, MPI_COMM_WORLD, FFTW_MEASURE | FFTW_MPI_TRANSPOSED_IN); + planfft = fftw_mpi_plan_many_dft_r2c(rank, n, howmany, iblock, oblock, in, transformed, communicator, FFTW_MEASURE | FFTW_MPI_TRANSPOSED_OUT); + planifft = fftw_mpi_plan_many_dft_c2r(rank, n, howmany, iblock, oblock, transformed, out, communicator, FFTW_MEASURE | FFTW_MPI_TRANSPOSED_IN); // see https://eigen.tuxfamily.org/dox/group__TutorialMapClass.html#title3 new (&rhat) Map((std::complex *) transformed, local_n1 * n_x * (n_z / 2 + 1) * howmany); @@ -243,7 +245,7 @@ void Solver::compute_residual_basic(RealArray &r_matrix, RealArr // int MPI_Sendrecv(void *sendbuf, int sendcount, MPI_Datatype sendtype, int dest, int sendtag, void *recvbuf, // int recvcount, MPI_Datatype recvtype, int source, int recvtag, MPI_Comm comm, MPI_Status *status) MPI_Sendrecv(u, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + world_size - 1) % world_size, 0, - u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, communicator, MPI_STATUS_IGNORE); Matrix ue; @@ -263,7 +265,7 @@ void Solver::compute_residual_basic(RealArray &r_matrix, RealArr }); MPI_Sendrecv(r + local_n0 * n_y * (n_z + padding) * howmany, n_y * (n_z + padding) * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, - buffer_padding, n_y * (n_z + padding) * howmany, MPI_DOUBLE, (world_rank + world_size - 1) % world_size, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + buffer_padding, n_y * (n_z + padding) * howmany, MPI_DOUBLE, (world_rank + world_size - 1) % world_size, 0, communicator, MPI_STATUS_IGNORE); RealArray b(buffer_padding, n_z * howmany, n_y, OuterStride<>((n_z + padding) * howmany)); // NOTE: for any padding of more than 2, the buffer_padding has to be extended @@ -428,7 +430,7 @@ double Solver::compute_error(RealArray &r) } double err; - MPI_Allreduce(&err_local, &err, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD); + MPI_Allreduce(&err_local, &err, 1, MPI_DOUBLE, MPI_MAX, communicator); err_all[iter] = err; double err0 = err_all[0]; @@ -496,7 +498,7 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ vector phase_counts(n_mat, 0); MPI_Sendrecv(v_u, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + world_size - 1) % world_size, 0, - v_u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + v_u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, communicator, MPI_STATUS_IGNORE); Matrix ue; int phase_id; @@ -556,16 +558,16 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ }); } - MPI_Allreduce(MPI_IN_PLACE, stress_average.data(), n_str, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, strain_average.data(), n_str, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, stress_average.data(), n_str, MPI_DOUBLE, MPI_SUM, communicator); + MPI_Allreduce(MPI_IN_PLACE, strain_average.data(), n_str, MPI_DOUBLE, MPI_SUM, communicator); stress_average /= (n_x * n_y * n_z); strain_average /= (n_x * n_y * n_z); // Reduce per-phase accumulations across all processes for (int mat_index = 0; mat_index < n_mat; ++mat_index) { - MPI_Allreduce(MPI_IN_PLACE, phase_stress_average[mat_index].data(), n_str, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, phase_strain_average[mat_index].data(), n_str, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - MPI_Allreduce(MPI_IN_PLACE, &phase_counts[mat_index], 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, phase_stress_average[mat_index].data(), n_str, MPI_DOUBLE, MPI_SUM, communicator); + MPI_Allreduce(MPI_IN_PLACE, phase_strain_average[mat_index].data(), n_str, MPI_DOUBLE, MPI_SUM, communicator); + MPI_Allreduce(MPI_IN_PLACE, &phase_counts[mat_index], 1, MPI_INT, MPI_SUM, communicator); // Compute average for each phase if (phase_counts[mat_index] > 0) { @@ -716,7 +718,7 @@ VectorXd Solver::get_homogenized_stress() homogenized_stress = VectorXd::Zero(n_str); MPI_Sendrecv(v_u, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + world_size - 1) % world_size, 0, - v_u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE); + v_u + local_n0 * n_y * n_z * howmany, n_y * n_z * howmany, MPI_DOUBLE, (world_rank + 1) % world_size, 0, communicator, MPI_STATUS_IGNORE); Matrix ue; int phase_id; @@ -733,7 +735,7 @@ VectorXd Solver::get_homogenized_stress() homogenized_stress += stress.segment(n_str * idx[0], n_str); }); - MPI_Allreduce(MPI_IN_PLACE, homogenized_stress.data(), n_str, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, homogenized_stress.data(), n_str, MPI_DOUBLE, MPI_SUM, communicator); homogenized_stress /= (n_x * n_y * n_z); return homogenized_stress; diff --git a/include/solverCG.h b/include/solverCG.h index 842317c..2d07849 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -55,7 +55,7 @@ double SolverCG::dotProduct(RealArray &a, RealArray &b) { double local_value = (a * b).sum(); double result; - MPI_Allreduce(&local_value, &result, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(&local_value, &result, 1, MPI_DOUBLE, MPI_SUM, this->communicator); return result; } diff --git a/pixi.lock b/pixi.lock index e035181..3ce0791 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1592,7 +1592,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.10-mpi_openmpi_h76e6d66_12.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-mpi_openmpi_h76e6d66_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.29.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-hff5e90c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -2000,7 +2000,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-aarch64/eigen-abi-5.0.1.100-h9a8c16c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-aarch64/fftw-3.3.10-mpi_openmpi_h79548e3_12.conda + - conda: https://conda.anaconda.org/conda-forge/linux-aarch64/fftw-3.3.11-mpi_openmpi_h79548e3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.29.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-aarch64/fmt-12.1.0-h20c602a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -2407,7 +2407,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-64/eigen-abi-5.0.1.80-h969a130_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-64/fftw-3.3.10-mpi_openmpi_h63b4274_12.conda + - conda: https://conda.anaconda.org/conda-forge/osx-64/fftw-3.3.11-mpi_openmpi_h63b4274_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.29.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/fmt-12.1.0-hda137b5_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -2768,7 +2768,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.10-mpi_openmpi_h83537c7_12.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.11-mpi_openmpi_h83537c7_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.29.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h403dcb5_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -6402,7 +6402,7 @@ packages: depends: - libcxx >=22 - hdf5 >=1.14.6,<1.14.7.0a0 mpi_openmpi_* - - fftw >=3.3.10,<4.0a0 + - fftw >=3.3.11,<4.0a0 - fftw * mpi_openmpi_* - conda: . name: fans @@ -6416,7 +6416,7 @@ packages: - libstdcxx >=15 - libgcc >=15 - hdf5 >=1.14.6,<1.14.7.0a0 mpi_openmpi_* - - fftw >=3.3.10,<4.0a0 + - fftw >=3.3.11,<4.0a0 - fftw * mpi_openmpi_* - conda: . name: fans @@ -6429,7 +6429,7 @@ packages: depends: - libcxx >=22 - hdf5 >=1.14.6,<1.14.7.0a0 mpi_openmpi_* - - fftw >=3.3.10,<4.0a0 + - fftw >=3.3.11,<4.0a0 - fftw * mpi_openmpi_* - conda: . name: fans @@ -6442,7 +6442,7 @@ packages: - libstdcxx >=15 - libgcc >=15 - hdf5 >=1.14.6,<1.14.7.0a0 mpi_openmpi_* - - fftw >=3.3.10,<4.0a0 + - fftw >=3.3.11,<4.0a0 - fftw * mpi_openmpi_* - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.10-mpi_openmpi_h76e6d66_12.conda sha256: 66b0fe5b5e52565ee7120f5e897b1d206494c0440b7c00d4ec0ae09549e1cedc @@ -6471,6 +6471,20 @@ packages: license_family: GPL size: 1925113 timestamp: 1771754008607 +- conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-mpi_openmpi_h76e6d66_0.conda + sha256: 0949915580511f07e46d5509d8d16e7ae52910c426aa026dfba51cd188f0d93f + md5: 1f27b20b2c508b341d2f2fffc038318b + depends: + - __glibc >=2.17,<3.0.a0 + - libgcc >=14 + - libgfortran + - libgfortran5 >=14.3.0 + - libstdcxx >=14 + - openmpi >=5.0.10,<6.0a0 + license: GPL-2.0-or-later + license_family: GPL + size: 2243005 + timestamp: 1776781947588 - conda: https://conda.anaconda.org/conda-forge/linux-aarch64/fftw-3.3.10-mpi_openmpi_h79548e3_12.conda sha256: da93aca35dfc28cadf02d952c2e2edbbc82e13e6503058f525eda3d92f41cd3f md5: 862a16425e14f102cf30818160328013 @@ -6496,6 +6510,19 @@ packages: license_family: GPL size: 1446023 timestamp: 1771753652128 +- conda: https://conda.anaconda.org/conda-forge/linux-aarch64/fftw-3.3.11-mpi_openmpi_h79548e3_0.conda + sha256: b209929f5c33756a3c84f8ef43507749b85be09ee0b3b975b5e0c2f3484e3e66 + md5: db9e364f3a2395debbbb5dbbdd6c7313 + depends: + - libgcc >=14 + - libgfortran + - libgfortran5 >=14.3.0 + - libstdcxx >=14 + - openmpi >=5.0.10,<6.0a0 + license: GPL-2.0-or-later + license_family: GPL + size: 1765261 + timestamp: 1776782018274 - conda: https://conda.anaconda.org/conda-forge/osx-64/fftw-3.3.10-mpi_openmpi_h63b4274_12.conda sha256: e5dbf27576c5773034560395e37220b95b4b279ed037da2a9af7d36981cfbedf md5: 6e7cd3e40705a769a1e1af286b668f70 @@ -6523,6 +6550,20 @@ packages: license_family: GPL size: 1807039 timestamp: 1771754664178 +- conda: https://conda.anaconda.org/conda-forge/osx-64/fftw-3.3.11-mpi_openmpi_h63b4274_0.conda + sha256: be9d79fe2fa453c6ce0b83a5b2c809c7e9a3bdf6af4b5a984b72add962331bca + md5: cd9442c07a68a171acc0c3eec57b0b85 + depends: + - __osx >=11.0 + - libcxx >=19 + - libgfortran + - libgfortran5 >=14.3.0 + - llvm-openmp >=19.1.7 + - openmpi >=5.0.10,<6.0a0 + license: GPL-2.0-or-later + license_family: GPL + size: 1861341 + timestamp: 1776783990081 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.10-mpi_openmpi_h83537c7_12.conda sha256: aff483eea254aa370c76eec87dd19f981c791a0824dec9c2f0e01881d95e3d5e md5: 96b7104aadf94ad19b5592655da364ce @@ -6550,6 +6591,20 @@ packages: license_family: GPL size: 757377 timestamp: 1771753896425 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.11-mpi_openmpi_h83537c7_0.conda + sha256: 31353fa1ad22a539b788347687e9a93e40bb44c8653733edfe0de310d6fabced + md5: 3ce1481c6d215e40ade8e91265a37d54 + depends: + - __osx >=11.0 + - libcxx >=19 + - libgfortran + - libgfortran5 >=14.3.0 + - llvm-openmp >=19.1.7 + - openmpi >=5.0.10,<6.0a0 + license: GPL-2.0-or-later + license_family: GPL + size: 782914 + timestamp: 1776782206460 - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.29.0-pyhd8ed1ab_0.conda sha256: 6b471a18372bbd52bdf32fc965f71de3bc1b5219418b8e6b3875a67a7b08c483 md5: 8fa8358d022a3a9bd101384a808044c6 diff --git a/pyfans/micro.cpp b/pyfans/micro.cpp index b9f3636..2e9f7b9 100644 --- a/pyfans/micro.cpp +++ b/pyfans/micro.cpp @@ -24,11 +24,40 @@ py::array_t merge_arrays(py::array_t array1, py::array_t return result; } -MicroSimulation::MicroSimulation(int sim_id, char *input_file) +PyFANSConfig load_config(const std::string &file_path) +{ + PyFANSConfig config{}; + + try { + ifstream i(file_path); + json j; + i >> j; + + if (j.contains("no_mpi") && j["no_mpi"].get()) + config.disable_mpi = true; + // ... more entries + } catch (const std::exception &e) { + printf("ERROR trying to read config file '%s' for pyFANS: %s\n", file_path.c_str(), e.what()); + printf("Falling back to default values.\n"); + } + + return config; +} + +MicroSimulation::MicroSimulation(int sim_id, const std::string &input_file, const std::string &config_file) { // initialize fftw mpi fftw_mpi_init(); + const auto config = load_config(config_file); + + // Avoiding reader re-initialization due to unnecessary buffer copies + reader.communicator = MPI_COMM_WORLD; + if (config.disable_mpi) + reader.communicator = MPI_COMM_SELF; + MPI_Comm_rank(reader.communicator, &reader.world_rank); + MPI_Comm_size(reader.communicator, &reader.world_size); + // Input file name is hardcoded. TODO: Make it configurable reader.ReadInputFile(input_file); diff --git a/pyfans/micro.hpp b/pyfans/micro.hpp index b6ebc6c..2dbe418 100644 --- a/pyfans/micro.hpp +++ b/pyfans/micro.hpp @@ -19,7 +19,7 @@ namespace py = pybind11; class MicroSimulation { public: - MicroSimulation(int sim_id, char *input_file = "input.json"); + MicroSimulation(int sim_id, const std::string &input_file = "input.json", const std::string &config_file = "pyfans-config.json"); py::dict solve(py::dict macro_write_data, double dt); private: @@ -30,3 +30,7 @@ class MicroSimulation { Solver<3, 6> *solver; double pert_param = 1e-6; // scalar strain perturbation parameter }; + +struct PyFANSConfig { + bool disable_mpi = false; +}; diff --git a/src/main.cpp b/src/main.cpp index 1df26f5..4832fc6 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -60,7 +60,7 @@ int main(int argc, char *argv[]) MPI_Init(NULL, NULL); fftw_mpi_init(); - Reader reader; + Reader reader{MPI_COMM_WORLD}; reader.ReadInputFile(argv[1]); reader.OpenResultsFile(argv[2]); diff --git a/src/reader.cpp b/src/reader.cpp index 13251cd..ea7dd7f 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -10,6 +10,13 @@ #include "H5FDmpi.h" #include "H5FDmpio.h" +Reader::Reader(const MPI_Comm &comm) + : communicator(comm) +{ + MPI_Comm_rank(communicator, &world_rank); + MPI_Comm_size(communicator, &world_size); +} + void Reader::ComputeVolumeFractions() { unsigned short local_max = 0; @@ -29,8 +36,8 @@ void Reader::ComputeVolumeFractions() // Find the global maximum and minimum material indices unsigned short global_max, global_min; - MPI_Allreduce(&local_max, &global_max, 1, MPI_UNSIGNED_SHORT, MPI_MAX, MPI_COMM_WORLD); - MPI_Allreduce(&local_min, &global_min, 1, MPI_UNSIGNED_SHORT, MPI_MIN, MPI_COMM_WORLD); + MPI_Allreduce(&local_max, &global_max, 1, MPI_UNSIGNED_SHORT, MPI_MAX, communicator); + MPI_Allreduce(&local_min, &global_min, 1, MPI_UNSIGNED_SHORT, MPI_MIN, communicator); // Calculate total number of materials n_mat = global_max - global_min + 1; @@ -52,7 +59,7 @@ void Reader::ComputeVolumeFractions() for (int i = 0; i < n_mat; i++) { long vf; - MPI_Allreduce(&(vol_frac[i]), &vf, 1, MPI_LONG, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(&(vol_frac[i]), &vf, 1, MPI_LONG, MPI_SUM, communicator); v_frac[i] = double(vf) / double(dims[0] * dims[1] * dims[2]); if (world_rank == 0) printf("# material %4u vol. frac. %10.4f%% \n", @@ -60,13 +67,9 @@ void Reader::ComputeVolumeFractions() } } -void Reader ::ReadInputFile(char input_fn[]) +void Reader ::ReadInputFile(const std::string &input_fn) { try { - - MPI_Comm_rank(MPI_COMM_WORLD, &world_rank); - MPI_Comm_size(MPI_COMM_WORLD, &world_size); - ifstream i(input_fn); json j; i >> j; @@ -175,9 +178,8 @@ void Reader ::ReadInputFile(char input_fn[]) printf("# FANS Tolerance: \t %10.5e\n", errorParameters["tolerance"].get()); printf("# Max iterations: \t %6i\n", n_it); } - } catch (const std::exception &e) { - fprintf(stderr, "ERROR trying to read input file '%s' for FANS: %s\n", input_fn, e.what()); + fprintf(stderr, "ERROR trying to read input file '%s' for FANS: %s\n", input_fn.c_str(), e.what()); exit(10); } } @@ -236,10 +238,6 @@ void Reader ::ReadMS(int hm) hid_t plist_id; /* property list identifier */ herr_t status; - MPI_Comm_rank(MPI_COMM_WORLD, &world_rank); - MPI_Comm_size(MPI_COMM_WORLD, &world_size); - MPI_Info info = MPI_INFO_NULL; - // Set up file access property list with parallel I/O access plist_id = H5Pcreate(H5P_FILE_ACCESS); // H5Pset_fapl_mpio(plist_id, MPI_COMM_WORLD, info); // "set File Access Property List" @@ -324,11 +322,11 @@ void Reader ::ReadMS(int hm) ptrdiff_t *local_n1, ptrdiff_t *local_1_start); \ */ - alloc_local = fftw_mpi_local_size_many_transposed(rank, n, hm, block0, block1, MPI_COMM_WORLD, &local_n0, &local_0_start, &local_n1, &local_1_start); + alloc_local = fftw_mpi_local_size_many_transposed(rank, n, hm, block0, block1, communicator, &local_n0, &local_0_start, &local_n1, &local_1_start); if (local_n0 < 4) throw std::runtime_error("[ FANS3D_Grid ] ERROR: Number of voxels in x-direction is less than 4 in process " + to_string(world_rank)); - MPI_Barrier(MPI_COMM_WORLD); + MPI_Barrier(communicator); hsize_t fcount[3], foffset[3]; if (is_zyx) { /* file layout Z Y X */ @@ -414,7 +412,7 @@ void Reader::OpenResultsFile(const char *output_fn) { std::snprintf(results_filename, sizeof(results_filename), "%s", output_fn); hid_t plist_id = H5Pcreate(H5P_FILE_ACCESS); - H5Pset_fapl_mpio(plist_id, MPI_COMM_WORLD, MPI_INFO_NULL); + H5Pset_fapl_mpio(plist_id, communicator, MPI_INFO_NULL); results_file_id = H5Fcreate(results_filename, H5F_ACC_TRUNC, H5P_DEFAULT, plist_id); H5Pclose(plist_id); From e6d89fcd9bc1e50fdaa24530c0a79dbe43c8acba Mon Sep 17 00:00:00 2001 From: Alex Hocks <73783301+Snapex2409@users.noreply.github.com> Date: Thu, 7 May 2026 10:21:10 +0200 Subject: [PATCH 09/24] Fix Mem-leak and CMake issues (#140) * update lock file * fix cmake files * fix mem leak * add changelog entry --------- Co-authored-by: Sanath Keshav --- CHANGELOG.md | 1 + CMakeLists.txt | 2 +- cmake/modules/FindFFTW3.cmake | 14 +++++++++----- pyfans/CMakeLists.txt | 2 +- src/reader.cpp | 3 ++- 5 files changed, 14 insertions(+), 8 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2aa64b8..f981cc4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Bugfix: mem-leak while reading microstructure and added wider CMake support [#140](https://github.com/DataAnalyticsEngineering/FANS/pull/140) - Added MPI communicator abstraction [#139](https://github.com/DataAnalyticsEngineering/FANS/pull/139) ## v0.6.2 diff --git a/CMakeLists.txt b/CMakeLists.txt index 8a9f5c2..fa9c3fc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -216,7 +216,7 @@ target_compile_definitions(FANS_FANS PUBLIC ${FFTW3_DEFINITIONS}) target_link_libraries(FANS_FANS PUBLIC Eigen3::Eigen) target_link_libraries(FANS_FANS PUBLIC nlohmann_json::nlohmann_json) -target_include_directories(FANS_main PRIVATE ${HDF5_INCLUDE_DIRS}) +target_include_directories(FANS_main PRIVATE ${HDF5_INCLUDE_DIRS} ${FFTW3_INCLUDE_DIRS}) target_link_libraries(FANS_main PRIVATE FANS::FANS) # ############################################################################## diff --git a/cmake/modules/FindFFTW3.cmake b/cmake/modules/FindFFTW3.cmake index 7542691..c4b22f7 100644 --- a/cmake/modules/FindFFTW3.cmake +++ b/cmake/modules/FindFFTW3.cmake @@ -72,11 +72,15 @@ macro(find_specific_libraries KIND PARALLEL) # adding target properties to the different cases ## MPI if(PARALLEL STREQUAL "MPI") - if(MPI_C_LIBRARIES) - set_target_properties(fftw3::${kind}::mpi PROPERTIES - IMPORTED_LOCATION "${FFTW3_${KIND}_${PARALLEL}_LIBRARY}" - INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIR_PARALLEL}" - IMPORTED_LINK_INTERFACE_LIBRARIES ${MPI_C_LIBRARIES}) + set_target_properties(fftw3::${kind}::mpi PROPERTIES + IMPORTED_LOCATION "${FFTW3_${KIND}_${PARALLEL}_LIBRARY}" + INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIR_PARALLEL}" + ) + + if(MPI_C_LIBRARIES AND NOT MPI_C_LIBRARIES STREQUAL "") + set_property(TARGET fftw3::${kind}::mpi PROPERTY + INTERFACE_LINK_LIBRARIES "${MPI_C_LIBRARIES}" + ) endif() endif() ## OpenMP diff --git a/pyfans/CMakeLists.txt b/pyfans/CMakeLists.txt index 94608ed..47882af 100644 --- a/pyfans/CMakeLists.txt +++ b/pyfans/CMakeLists.txt @@ -1,5 +1,5 @@ pybind11_add_module(PyFANS micro.hpp micro.cpp) -target_include_directories(PyFANS PRIVATE ${HDF5_INCLUDE_DIRS}) +target_include_directories(PyFANS PRIVATE ${HDF5_INCLUDE_DIRS} ${FFTW3_INCLUDE_DIRS}) target_link_libraries(PyFANS PRIVATE FANS::FANS) add_custom_command( diff --git a/src/reader.cpp b/src/reader.cpp index ea7dd7f..372a856 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -393,7 +393,8 @@ void Reader ::ReadMS(int hm) FANS_free(tmp); } else { /* XYZ case: the slab is already in correct order */ - ms = tmp; // steal the buffer; no copy + FANS_free(ms); // dealloc mem + ms = tmp; // steal the buffer; no copy } /*-------------------------------------------------------------------- From 7ab83f63474308803a722d6dc21ba9c571752efe Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 May 2026 10:06:03 +0200 Subject: [PATCH 10/24] Bump prefix-dev/setup-pixi from 0.9.5 to 0.9.6 (#144) * Bump prefix-dev/setup-pixi from 0.9.5 to 0.9.6 Bumps [prefix-dev/setup-pixi](https://github.com/prefix-dev/setup-pixi) from 0.9.5 to 0.9.6. - [Release notes](https://github.com/prefix-dev/setup-pixi/releases) - [Commits](https://github.com/prefix-dev/setup-pixi/compare/v0.9.5...v0.9.6) --- updated-dependencies: - dependency-name: prefix-dev/setup-pixi dependency-version: 0.9.6 dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] * update lock file --------- Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: sanathkeshav --- .github/workflows/build_and_test.yaml | 2 +- .github/workflows/pixi_build.yaml | 2 +- pixi.lock | 31416 ++++++++++++------------ pixi.toml | 10 +- 4 files changed, 15955 insertions(+), 15475 deletions(-) diff --git a/.github/workflows/build_and_test.yaml b/.github/workflows/build_and_test.yaml index 075c5f8..1fefb2a 100644 --- a/.github/workflows/build_and_test.yaml +++ b/.github/workflows/build_and_test.yaml @@ -33,7 +33,7 @@ jobs: uses: actions/checkout@v6 - name: Set up pixi - uses: prefix-dev/setup-pixi@v0.9.5 + uses: prefix-dev/setup-pixi@v0.9.6 with: environments: dashboard diff --git a/.github/workflows/pixi_build.yaml b/.github/workflows/pixi_build.yaml index 6d132ff..d662533 100644 --- a/.github/workflows/pixi_build.yaml +++ b/.github/workflows/pixi_build.yaml @@ -23,7 +23,7 @@ jobs: uses: actions/checkout@v6 - 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conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.6-hc7d1edf_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-tools-22-22.1.6-hb545844_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-tools-22.1.6-hd34ed20_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-h1d4f5a5_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmpi-5.0.10-h07cac57_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmpi-mpicxx-5.0.10-h483d611_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.2-hd24854e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sigtool-codesign-0.1.3-h98dc951_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tapi-1600.0.11.8-h997e182_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hbf9d68e_6.conda diff --git a/pixi.toml b/pixi.toml index 1771bbd..94c240b 100644 --- a/pixi.toml +++ b/pixi.toml @@ -8,9 +8,9 @@ preview = ["pixi-build"] fans = { path = "." } [feature.dashboard.dependencies] -python = ">=3.14.4,<3.15" +python = ">=3.14.5,<3.15" pytest = ">=9.0.3,<10" -pre-commit = ">=4.5.1,<5" +pre-commit = ">=4.6.0,<5" ipykernel = ">=7.2.0,<8" time = ">=1.10,<2" MSUtils = ">=0.1.0,<0.2" @@ -24,10 +24,10 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.3.1,<5" +cmake = ">=4.3.3,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } -fftw = { version = ">=3.3.10,<4", build = "mpi_openmpi_*" } +fftw = { version = ">=3.3.11,<4", build = "mpi_openmpi_*" } eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" time = ">=1.10,<2" @@ -71,7 +71,7 @@ ninja = "*" [package.host-dependencies] hdf5 = { version = ">=1.14.6,<2", build = "mpi_openmpi_*" } -fftw = { version = "*", build = "* mpi_openmpi*" } +fftw = { version = "*", build = "mpi_openmpi_*" } openmpi-mpicxx = "*" eigen = "*" nlohmann_json = "*" From 4f821d232304a0544f61c185f45e264ec8470149 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 22 Jun 2026 13:54:42 +0200 Subject: [PATCH 11/24] Bump actions/checkout from 6 to 7 (#145) Bumps [actions/checkout](https://github.com/actions/checkout) from 6 to 7. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](https://github.com/actions/checkout/compare/v6...v7) --- updated-dependencies: - dependency-name: actions/checkout dependency-version: '7' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- .github/workflows/build_and_test.yaml | 2 +- .github/workflows/docker.yaml | 2 +- .github/workflows/pixi_build.yaml | 2 +- .github/workflows/run-checks.yml | 6 +++--- .github/workflows/test_pyfans.yaml | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) diff --git a/.github/workflows/build_and_test.yaml b/.github/workflows/build_and_test.yaml index 1fefb2a..7985454 100644 --- a/.github/workflows/build_and_test.yaml +++ b/.github/workflows/build_and_test.yaml @@ -30,7 +30,7 @@ jobs: UBUNTU_VERSION: [noble, jammy] steps: - name: Checkout code - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Set up pixi uses: prefix-dev/setup-pixi@v0.9.6 diff --git a/.github/workflows/docker.yaml b/.github/workflows/docker.yaml index 1e5ac41..2181280 100644 --- a/.github/workflows/docker.yaml +++ b/.github/workflows/docker.yaml @@ -12,7 +12,7 @@ jobs: steps: - name: Checkout code - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Set up QEMU uses: docker/setup-qemu-action@v4 diff --git a/.github/workflows/pixi_build.yaml b/.github/workflows/pixi_build.yaml index d662533..eb18a87 100644 --- a/.github/workflows/pixi_build.yaml +++ b/.github/workflows/pixi_build.yaml @@ -20,7 +20,7 @@ jobs: os: [ubuntu-latest, macos-latest] steps: - name: Checkout code - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Set up pixi uses: prefix-dev/setup-pixi@v0.9.6 diff --git a/.github/workflows/run-checks.yml b/.github/workflows/run-checks.yml index e63554e..b06f4a1 100644 --- a/.github/workflows/run-checks.yml +++ b/.github/workflows/run-checks.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Create markdownlint config run: | cat > .markdownlint.json << 'EOF' @@ -35,7 +35,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Create markdown-link-check config run: | cat > .markdown-link-check-config.json << 'EOF' @@ -59,7 +59,7 @@ jobs: name: pre-commit checks runs-on: ubuntu-latest steps: - - uses: actions/checkout@v6 + - uses: actions/checkout@v7 - name: Setup python uses: actions/setup-python@v6 with: diff --git a/.github/workflows/test_pyfans.yaml b/.github/workflows/test_pyfans.yaml index 251dd4c..0137a94 100644 --- a/.github/workflows/test_pyfans.yaml +++ b/.github/workflows/test_pyfans.yaml @@ -22,7 +22,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Generate build directory run: mkdir -p ${{ env.FANS_BUILD_DIR }} From 5e50d4a738457d6f0d8705ea1f6e97bcac46806a Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Tue, 23 Jun 2026 20:25:44 +0200 Subject: [PATCH 12/24] Add DeepWiki badge to README Added a badge for DeepWiki to the README. --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 90b6a6a..a03427d 100644 --- a/README.md +++ b/README.md @@ -7,6 +7,7 @@ Anaconda-Server Badge Build and test pixi-build Anaconda-Server Badge + Ask DeepWiki Pixi Badge Last commit License From 03a62e01536c6b05cc74ee2aaf7cb9a9e8fbe5e3 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 6 Jul 2026 09:42:03 +0200 Subject: [PATCH 13/24] Bump prefix-dev/setup-pixi from 0.9.6 to 0.10.0 (#146) * Bump prefix-dev/setup-pixi from 0.9.6 to 0.10.0 Bumps [prefix-dev/setup-pixi](https://github.com/prefix-dev/setup-pixi) from 0.9.6 to 0.10.0. - [Release notes](https://github.com/prefix-dev/setup-pixi/releases) - [Commits](https://github.com/prefix-dev/setup-pixi/compare/v0.9.6...v0.10.0) --- updated-dependencies: - dependency-name: prefix-dev/setup-pixi dependency-version: 0.10.0 dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] * pixi lock update --------- Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: sanathkeshav --- .github/workflows/build_and_test.yaml | 2 +- .github/workflows/pixi_build.yaml | 2 +- pixi.lock | 13368 ++++++++++++------------ pixi.toml | 8 +- 4 files changed, 6484 insertions(+), 6896 deletions(-) diff --git a/.github/workflows/build_and_test.yaml b/.github/workflows/build_and_test.yaml index 7985454..77abfde 100644 --- a/.github/workflows/build_and_test.yaml +++ b/.github/workflows/build_and_test.yaml @@ -33,7 +33,7 @@ jobs: uses: actions/checkout@v7 - name: Set up pixi - uses: prefix-dev/setup-pixi@v0.9.6 + uses: prefix-dev/setup-pixi@v0.10.0 with: environments: dashboard diff --git a/.github/workflows/pixi_build.yaml b/.github/workflows/pixi_build.yaml index eb18a87..765a272 100644 --- a/.github/workflows/pixi_build.yaml +++ b/.github/workflows/pixi_build.yaml @@ -23,7 +23,7 @@ jobs: uses: actions/checkout@v7 - name: Set up pixi - uses: prefix-dev/setup-pixi@v0.9.6 + uses: prefix-dev/setup-pixi@v0.10.0 with: environments: default diff --git a/pixi.lock b/pixi.lock index da1fde0..f786964 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,9 +1,27 @@ version: 7 platforms: - name: linux-64 + virtual-packages: + - __unix=0=0 + - __linux=4.18 + - __glibc=2.28 + - __archspec=0=x86_64 - name: linux-aarch64 + virtual-packages: + - __unix=0=0 + - __linux=4.18 + - __glibc=2.28 + - __archspec=0=aarch64 - name: osx-64 + virtual-packages: + - __unix=0=0 + - __osx=13.0 + - __archspec=0=x86_64 - name: osx-arm64 + virtual-packages: + - __unix=0=0 + - __osx=13.0 + - __archspec=0=m1 environments: dashboard: channels: @@ -11,100 +29,72 @@ environments: packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.15.3-hb03c661_0.conda - - conda: 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https://conda.anaconda.org/conda-forge/osx-arm64/openmpi-mpicxx-5.0.10-h483d611_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.2-hd24854e_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sigtool-codesign-0.1.3-h98dc951_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tapi-1600.0.11.8-h997e182_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hbf9d68e_6.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sysroot_linux-64-2.28-h4ee821c_9.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2025c-hc9c84f9_1.conda diff --git a/pixi.toml b/pixi.toml index 94c240b..4efd975 100644 --- a/pixi.toml +++ b/pixi.toml @@ -8,10 +8,10 @@ preview = ["pixi-build"] fans = { path = "." } [feature.dashboard.dependencies] -python = ">=3.14.5,<3.15" -pytest = ">=9.0.3,<10" +python = ">=3.14.6,<3.15" +pytest = ">=9.1.1,<10" pre-commit = ">=4.6.0,<5" -ipykernel = ">=7.2.0,<8" +ipykernel = ">=7.3.0,<8" time = ">=1.10,<2" MSUtils = ">=0.1.0,<0.2" @@ -24,7 +24,7 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.3.3,<5" +cmake = ">=4.3.4,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.11,<4", build = "mpi_openmpi_*" } From 8ae72d0c5e8b69585e33e59491f9e48522bd946d Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Fri, 10 Jul 2026 09:52:49 +0200 Subject: [PATCH 14/24] Bugfix: fixes GBDiffusion post MaterialManager update and adds a test case (#147) * fixes GBDiffusion post MaterialManager update and adds a test case * add changelog entry --- .gitignore | 2 + CHANGELOG.md | 1 + include/MaterialManager.h | 2 + include/material_models/GBDiffusion.h | 10 ++--- include/solver.h | 56 ++++++++++++------------- test/CMakeLists.txt | 1 + test/input_files/test_GBDiffusion.json | 33 +++++++++++++++ test/microstructures/diamond_GB.h5 | Bin 0 -> 115198 bytes test/pytest/conftest.py | 1 + test/run_tests.sh | 1 + 10 files changed, 73 insertions(+), 34 deletions(-) create mode 100644 test/input_files/test_GBDiffusion.json create mode 100644 test/microstructures/diamond_GB.h5 diff --git a/.gitignore b/.gitignore index adf2c61..613dedb 100644 --- a/.gitignore +++ b/.gitignore @@ -199,10 +199,12 @@ test/input_files/**/*.json # Test microstructure files !sphere32.h5 +!diamond_GB.h5 # Test input files !test_LinearElastic.json !test_LinearThermal.json +!test_GBDiffusion.json !test_PseudoPlastic.json !test_J2Plasticity.json !test_MixedBCs.json diff --git a/CHANGELOG.md b/CHANGELOG.md index f981cc4..3596655 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Bugfix: fixes GBDiffusion post MaterialManager update and adds a test case [#147](https://github.com/DataAnalyticsEngineering/FANS/pull/147) - Bugfix: mem-leak while reading microstructure and added wider CMake support [#140](https://github.com/DataAnalyticsEngineering/FANS/pull/140) - Added MPI communicator abstraction [#139](https://github.com/DataAnalyticsEngineering/FANS/pull/139) diff --git a/include/MaterialManager.h b/include/MaterialManager.h index cbff981..ee3f7bc 100644 --- a/include/MaterialManager.h +++ b/include/MaterialManager.h @@ -260,6 +260,8 @@ class MaterialManager { temp_reader.method = base_reader.method; temp_reader.l_e = base_reader.l_e; temp_reader.dims = base_reader.dims; + std::snprintf(temp_reader.ms_filename, sizeof(temp_reader.ms_filename), "%s", base_reader.ms_filename); + std::snprintf(temp_reader.ms_datasetname, sizeof(temp_reader.ms_datasetname), "%s", base_reader.ms_datasetname); // Override material properties and n_mat for this specific material group temp_reader.materialProperties = mat_group["material_properties"]; diff --git a/include/material_models/GBDiffusion.h b/include/material_models/GBDiffusion.h index 7b5e3e6..1345390 100644 --- a/include/material_models/GBDiffusion.h +++ b/include/material_models/GBDiffusion.h @@ -24,9 +24,9 @@ * - Provides visualization of grain boundary normals in post-processing * * Required material parameters in JSON format: - * - GB_unformity: Boolean flag for uniform GB properties + * - GB_uniformity: Boolean flag for uniform GB properties * - * When GB_unformity is true (uniform properties): + * When GB_uniformity is true (uniform properties): * { * "GB_unformity": true, * "D_bulk": 1.0, // Isotropic diffusion coefficient for all crystals @@ -69,13 +69,13 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { GBnormals[(tag) * 3 + 1] = normal[1].get(); GBnormals[(tag) * 3 + 2] = normal[2].get(); } - GB_unformity = reader.materialProperties["GB_unformity"].get(); + GB_uniformity = reader.materialProperties["GB_uniformity"].get(); D_bulk.resize(n_mat, 0.0); D_par.resize(n_mat, 0.0); D_perp.resize(n_mat, 0.0); - if (GB_unformity) { + if (GB_uniformity) { double bulk_val = reader.materialProperties["D_bulk"].get(); double par_val = reader.materialProperties["D_par"].get(); double perp_val = reader.materialProperties["D_perp"].get(); @@ -187,7 +187,7 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { private: int num_crystals = 0; int num_GB = 0; - bool GB_unformity; + bool GB_uniformity; vector D_bulk; vector D_par; diff --git a/include/solver.h b/include/solver.h index 3858a42..d4301ff 100644 --- a/include/solver.h +++ b/include/solver.h @@ -592,14 +592,15 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ /* ====================================================================== * * u_total = g0·X + ũ (vector or scalar, decided at compile time) * ====================================================================== */ - const double dx = reader.l_e[0]; - const double dy = reader.l_e[1]; - const double dz = reader.l_e[2]; - const double Lx2 = reader.L[0] / 2.0; - const double Ly2 = reader.L[1] / 2.0; - const double Lz2 = reader.L[2] / 2.0; - constexpr double rs2 = 0.7071067811865475; // 1.0 / std::sqrt(2.0) - VectorXd u_total(local_n0 * n_y * n_z * howmany); + const vector &ml = matmanager->models[0]->macroscale_loading; + const double dx = reader.l_e[0]; + const double dy = reader.l_e[1]; + const double dz = reader.l_e[2]; + const double Lx2 = reader.L[0] / 2.0; + const double Ly2 = reader.L[1] / 2.0; + const double Lz2 = reader.L[2] / 2.0; + constexpr double rs2 = 0.7071067811865475; // 1.0 / std::sqrt(2.0) + VectorXd u_total(local_n0 * n_y * n_z * howmany); /* ---------- single sweep ------------------------------------------------- */ ptrdiff_t n = 0; for (ptrdiff_t ix = 0; ix < local_n0; ++ix) { @@ -610,13 +611,13 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ const double z = iz * dz - Lz2; if (howmany == 3) { /* ===== mechanics (vector) ===== */ if constexpr (n_str == 6) { - /* Small strain: strain_average contains 6 Voigt components */ - const double g11 = strain_average[0]; - const double g22 = strain_average[1]; - const double g33 = strain_average[2]; - const double g12 = strain_average[3] * rs2; - const double g13 = strain_average[4] * rs2; - const double g23 = strain_average[5] * rs2; + /* Small strain: ml holds 6 Mandel components of the mean strain */ + const double g11 = ml[0]; + const double g22 = ml[1]; + const double g33 = ml[2]; + const double g12 = ml[3] * rs2; + const double g13 = ml[4] * rs2; + const double g23 = ml[5] * rs2; const double ux = g11 * x + g12 * y + g13 * z; const double uy = g12 * x + g22 * y + g23 * z; const double uz = g13 * x + g23 * y + g33 * z; @@ -625,16 +626,16 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ u_total[b + 1] = v_u[b + 1] + uy; u_total[b + 2] = v_u[b + 2] + uz; } else if constexpr (n_str == 9) { - /* Large strain: strain_average contains 9 components of F */ - const double F11 = strain_average[0]; - const double F12 = strain_average[1]; - const double F13 = strain_average[2]; - const double F21 = strain_average[3]; - const double F22 = strain_average[4]; - const double F23 = strain_average[5]; - const double F31 = strain_average[6]; - const double F32 = strain_average[7]; - const double F33 = strain_average[8]; + /* Large strain: ml holds 9 components of the mean deformation gradient F */ + const double F11 = ml[0]; + const double F12 = ml[1]; + const double F13 = ml[2]; + const double F21 = ml[3]; + const double F22 = ml[4]; + const double F23 = ml[5]; + const double F31 = ml[6]; + const double F32 = ml[7]; + const double F33 = ml[8]; // u = (F - I) * X const double ux = (F11 - 1.0) * x + F12 * y + F13 * z; const double uy = F21 * x + (F22 - 1.0) * y + F23 * z; @@ -645,10 +646,7 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ u_total[b + 2] = v_u[b + 2] + uz; } } else { /* ===== scalar (howmany==1) ==== */ - const double g1 = strain_average[0]; - const double g2 = strain_average[1]; - const double g3 = strain_average[2]; - u_total[n] = v_u[n] + (g1 * x + g2 * y + g3 * z); + u_total[n] = v_u[n] + (ml[0] * x + ml[1] * y + ml[2] * z); } } } diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 993bb85..f012038 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -16,6 +16,7 @@ set(FANS_TEST_CASES J2Plasticity LinearElastic LinearThermal + GBDiffusion PseudoPlastic MixedBCs CompressibleNeoHookean diff --git a/test/input_files/test_GBDiffusion.json b/test/input_files/test_GBDiffusion.json new file mode 100644 index 0000000..bf2807b --- /dev/null +++ b/test/input_files/test_GBDiffusion.json @@ -0,0 +1,33 @@ +{ + "microstructure": { + "filepath": "microstructures/diamond_GB.h5", + "datasetname": "/dset_0/eroded_image", + "L": [1.0, 1.0, 1.0] + }, + "problem_type": "thermal", + "strain_type": "small", + "materials": [ + { + "phases": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11], + "matmodel": "GBDiffusion", + "material_properties": { + "GB_uniformity": true, + "D_bulk": 1.0, + "D_perp": 0.1, + "D_par": 10.0 + } + } + ], + "method": "cg", + "error_parameters": { + "measure": "Linfinity", + "type": "absolute", + "tolerance": 1e-10 + }, + "n_it": 1000, + "macroscale_loading": [ + [[0.01, 0.02, -0.01]] + ], + "results": ["homogenized_tangent", "stress_average", "strain_average", "absolute_error", + "microstructure", "displacement", "displacement_fluctuation", "stress", "strain"] +} diff --git a/test/microstructures/diamond_GB.h5 b/test/microstructures/diamond_GB.h5 new file mode 100644 index 0000000000000000000000000000000000000000..0bb61a059577aa08eeb3bb7f03711e4d5141a4e2 GIT binary patch literal 115198 zcmeFa30xD`+dmq&(pHPw+M<=MS}QIUsVg8v>k_ppBAbd3{UM^FAZuhvMr&KF3#k>w z9hC|QLfkMyNTPMYf*KJ5vV^F}mXM4r$&d__`OjoBDx*~Id+-1M-uqs{hn$&nzRz>M z=Q+rWeEJS4wR)5mbLk1>ioC)3xO4v175ZMW$> zqc3sLhlc;rXv0nMLrwarIL{UH=hHAGshSM7u1$0U#5u)78N&;}DWHyN%EZKe^>rymh9+XVm6upf3E#3hGd 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"J2Plasticity" "LinearElastic" "LinearThermal" + "GBDiffusion" "PseudoPlastic" "MixedBCs" "CompressibleNeoHookean" From 194cf425d22efa7971400eb16760f3e1ea81ecde Mon Sep 17 00:00:00 2001 From: Alex Hocks <73783301+Snapex2409@users.noreply.github.com> Date: Thu, 16 Jul 2026 10:52:20 +0200 Subject: [PATCH 15/24] Add large strain support for pyFANS (#141) * add large strain support # Conflicts: # pyfans/micro.cpp # pyfans/micro.hpp * add changelog entry * unpin Micro Manager version * Fix test * fix config --------- Co-authored-by: Sanath Keshav Co-authored-by: Ishaan Desai --- .github/workflows/test_pyfans.yaml | 2 +- CHANGELOG.md | 1 + include/reader.h | 1 + pyfans/micro.cpp | 194 +++++++++++++++------ pyfans/micro.hpp | 19 +- src/reader.cpp | 13 +- test/test_pyfans/micro-manager-config.json | 17 +- 7 files changed, 172 insertions(+), 75 deletions(-) diff --git a/.github/workflows/test_pyfans.yaml b/.github/workflows/test_pyfans.yaml index 0137a94..d9f1b05 100644 --- a/.github/workflows/test_pyfans.yaml +++ b/.github/workflows/test_pyfans.yaml @@ -41,7 +41,7 @@ jobs: run: | python3 -m venv .venv . .venv/bin/activate - pip install micro-manager-precice==0.8.0 + pip install micro-manager-precice - name: Configure working-directory: ${{ env.FANS_BUILD_DIR }} diff --git a/CHANGELOG.md b/CHANGELOG.md index 3596655..fea89b5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Added large strain support for pyFANS [#141](https://github.com/DataAnalyticsEngineering/FANS/pull/141) - Bugfix: fixes GBDiffusion post MaterialManager update and adds a test case [#147](https://github.com/DataAnalyticsEngineering/FANS/pull/147) - Bugfix: mem-leak while reading microstructure and added wider CMake support [#140](https://github.com/DataAnalyticsEngineering/FANS/pull/140) - Added MPI communicator abstraction [#139](https://github.com/DataAnalyticsEngineering/FANS/pull/139) diff --git a/include/reader.h b/include/reader.h index 75a504b..14f1082 100644 --- a/include/reader.h +++ b/include/reader.h @@ -67,6 +67,7 @@ class Reader { // void Setup(ptrdiff_t howmany); void ReadInputFile(const std::string &input_fn); void ReadMS(int hm); + void FreeMS(); void ComputeVolumeFractions(); // void ReadHDF5(char file_name[], char dset_name[]); void safe_create_group(hid_t file, const char *const name); diff --git a/pyfans/micro.cpp b/pyfans/micro.cpp index 2e9f7b9..029d9d6 100644 --- a/pyfans/micro.cpp +++ b/pyfans/micro.cpp @@ -7,23 +7,6 @@ #include "setup.h" #include "matmodel.h" -py::array_t merge_arrays(py::array_t array1, py::array_t array2) -{ - // Ensure arrays are contiguous for efficient merging - array1 = array1.attr("copy")(); - array2 = array2.attr("copy")(); - - // Get numpy concatenate function - py::object np = py::module::import("numpy"); - py::object concatenate = np.attr("concatenate"); - - // Concatenate the two arrays - py::tuple arrays = py::make_tuple(array1, array2); - py::array_t result = concatenate(arrays, py::int_(0)).cast>(); - - return result; -} - PyFANSConfig load_config(const std::string &file_path) { PyFANSConfig config{}; @@ -44,7 +27,8 @@ PyFANSConfig load_config(const std::string &file_path) return config; } -MicroSimulation::MicroSimulation(int sim_id, const std::string &input_file, const std::string &config_file) +MicroSimulation::MicroSimulation(int sim_id, bool late_init, const std::string &input_file, const std::string &config_file) + : _sim_id(sim_id) { // initialize fftw mpi fftw_mpi_init(); @@ -58,61 +42,165 @@ MicroSimulation::MicroSimulation(int sim_id, const std::string &input_file, cons MPI_Comm_rank(reader.communicator, &reader.world_rank); MPI_Comm_size(reader.communicator, &reader.world_size); - // Input file name is hardcoded. TODO: Make it configurable - reader.ReadInputFile(input_file); + if (not late_init || sim_id >= 0) { + // Input file name is hardcoded. TODO: Make it configurable + reader.ReadInputFile(input_file); + reader.ReadMS(3); + + if (reader.strain_type == "small") { + matmanager = createMaterialManager<3, 6>(reader); + solver = createSolver<3, 6>(reader, std::get *>(matmanager)); + } else { + matmanager = createMaterialManager<3, 9>(reader); + solver = createSolver<3, 9>(reader, std::get *>(matmanager)); + } + } +} - reader.ReadMS(3); - matmanager = createMaterialManager<3, 6>(reader); - solver = createSolver<3, 6>(reader, matmanager); +std::vector merge_arrays(const std::vector &v1, const std::vector &v2) +{ + std::vector res; + res.resize(v1.size() + v2.size()); + std::copy(v1.begin(), v1.end(), res.begin()); + std::copy(v2.begin(), v2.end(), res.begin() + v1.size()); + return res; } -py::dict MicroSimulation::solve(py::dict macro_data, double dt) +std::vector conv_to_vector(const py::array_t &arr, const int size) { + std::vector res; + res.resize(size); + // arr not necessarily contiguous + for (int i = 0; i < size; i++) + res[i] = arr.at(i); + return res; +} + +py::dict MicroSimulation::solve(const py::dict ¯o_data, double dt) +{ + const bool is_small_strain = std::holds_alternative *>(matmanager); // Time step value dt is not used currently, but is available for future use // Create a pybind style Numpy array from macro_write_data["micro_vector_data"], which is a Numpy array - py::array_t strain1 = macro_data["strains1to3"].cast>(); - py::array_t strain2 = macro_data["strains4to6"].cast>(); + std::vector strain1 = conv_to_vector(macro_data["strains1to3"].cast>(), 3); + std::vector strain2 = conv_to_vector(macro_data["strains4to6"].cast>(), 3); - py::array_t strain = merge_arrays(strain1, strain2); - std::vector g0 = std::vector(strain.data(), strain.data() + strain.size()); // convert numpy array to std::vector. + std::vector strain = merge_arrays(strain1, strain2); + if (not is_small_strain) { + std::vector strain3 = conv_to_vector(macro_data["strains7to9"].cast>(), 3); + strain = merge_arrays(strain, strain3); + } VectorXd homogenized_stress; - matmanager->set_gradient(g0); + std::visit([&](auto &mm) { mm->set_gradient(strain); }, matmanager); - solver->solve(); + std::visit([](auto &s) { s->solve(); }, solver); - homogenized_stress = solver->get_homogenized_stress(); + homogenized_stress = std::visit([](auto &s) -> VectorXd { return s->get_homogenized_stress(); }, solver); - auto C = solver->get_homogenized_tangent(pert_param); + MatrixXd C = std::visit([&](auto &s) -> MatrixXd { return s->get_homogenized_tangent(pert_param); }, solver); // Convert data to a py::dict again to send it back to the Micro Manager py::dict micro_write_data; + auto make_py_array = [](double d0, double d1, double d2) { + py::array_t arr(3); + auto buf = arr.mutable_unchecked<1>(); + buf(0) = d0; + buf(1) = d1; + buf(2) = d2; + return arr; + }; + // Add stress and stiffness matrix data to Python dict to be returned - std::vector stress13 = {homogenized_stress[0], homogenized_stress[1], homogenized_stress[2]}; - micro_write_data["stresses1to3"] = stress13; - std::vector stress46 = {homogenized_stress[3], homogenized_stress[4], homogenized_stress[5]}; - micro_write_data["stresses4to6"] = stress46; - std::vector C_1 = {C(0, 0), C(0, 1), C(0, 2)}; - micro_write_data["cmat1"] = C_1; - std::vector C_2 = {C(0, 3), C(0, 4), C(0, 5)}; - micro_write_data["cmat2"] = C_2; - std::vector C_3 = {C(1, 1), C(1, 2), C(1, 3)}; - micro_write_data["cmat3"] = C_3; - std::vector C_4 = {C(1, 4), C(1, 5), C(2, 2)}; - micro_write_data["cmat4"] = C_4; - std::vector C_5 = {C(2, 3), C(2, 4), C(2, 5)}; - micro_write_data["cmat5"] = C_5; - std::vector C_6 = {C(3, 3), C(3, 4), C(3, 5)}; - micro_write_data["cmat6"] = C_6; - std::vector C_7 = {C(4, 4), C(4, 5), C(5, 5)}; - micro_write_data["cmat7"] = C_7; + if (is_small_strain) { + micro_write_data["stresses1to3"] = make_py_array(homogenized_stress[0], homogenized_stress[1], homogenized_stress[2]); + micro_write_data["stresses4to6"] = make_py_array(homogenized_stress[3], homogenized_stress[4], homogenized_stress[5]); + micro_write_data["cmat1"] = make_py_array(C(0, 0), C(0, 1), C(0, 2)); + micro_write_data["cmat2"] = make_py_array(C(0, 3), C(0, 4), C(0, 5)); + micro_write_data["cmat3"] = make_py_array(C(1, 1), C(1, 2), C(1, 3)); + micro_write_data["cmat4"] = make_py_array(C(1, 4), C(1, 5), C(2, 2)); + micro_write_data["cmat5"] = make_py_array(C(2, 3), C(2, 4), C(2, 5)); + micro_write_data["cmat6"] = make_py_array(C(3, 3), C(3, 4), C(3, 5)); + micro_write_data["cmat7"] = make_py_array(C(4, 4), C(4, 5), C(5, 5)); + } else { + micro_write_data["stresses1to3"] = make_py_array(homogenized_stress[0], homogenized_stress[1], homogenized_stress[2]); + micro_write_data["stresses4to6"] = make_py_array(homogenized_stress[3], homogenized_stress[4], homogenized_stress[5]); + micro_write_data["stresses7to9"] = make_py_array(homogenized_stress[6], homogenized_stress[7], homogenized_stress[8]); + micro_write_data["cmat1"] = make_py_array(C(0, 0), C(0, 1), C(0, 2)); + micro_write_data["cmat2"] = make_py_array(C(0, 3), C(0, 4), C(0, 5)); + micro_write_data["cmat3"] = make_py_array(C(0, 6), C(0, 7), C(0, 8)); + micro_write_data["cmat4"] = make_py_array(C(1, 0), C(1, 1), C(1, 2)); + micro_write_data["cmat5"] = make_py_array(C(1, 3), C(1, 4), C(1, 5)); + micro_write_data["cmat6"] = make_py_array(C(1, 6), C(1, 7), C(1, 8)); + micro_write_data["cmat7"] = make_py_array(C(2, 0), C(2, 1), C(2, 2)); + micro_write_data["cmat8"] = make_py_array(C(2, 3), C(2, 4), C(2, 5)); + micro_write_data["cmat9"] = make_py_array(C(2, 6), C(2, 7), C(2, 8)); + micro_write_data["cmat10"] = make_py_array(C(3, 0), C(3, 1), C(3, 2)); + micro_write_data["cmat11"] = make_py_array(C(3, 3), C(3, 4), C(3, 5)); + micro_write_data["cmat12"] = make_py_array(C(3, 6), C(3, 7), C(3, 8)); + micro_write_data["cmat13"] = make_py_array(C(4, 0), C(4, 1), C(4, 2)); + micro_write_data["cmat14"] = make_py_array(C(4, 3), C(4, 4), C(4, 5)); + micro_write_data["cmat15"] = make_py_array(C(4, 6), C(4, 7), C(4, 8)); + micro_write_data["cmat16"] = make_py_array(C(5, 0), C(5, 1), C(5, 2)); + micro_write_data["cmat17"] = make_py_array(C(5, 3), C(5, 4), C(5, 5)); + micro_write_data["cmat18"] = make_py_array(C(5, 6), C(5, 7), C(5, 8)); + micro_write_data["cmat19"] = make_py_array(C(6, 0), C(6, 1), C(6, 2)); + micro_write_data["cmat20"] = make_py_array(C(6, 3), C(6, 4), C(6, 5)); + micro_write_data["cmat21"] = make_py_array(C(6, 6), C(6, 7), C(6, 8)); + micro_write_data["cmat22"] = make_py_array(C(7, 0), C(7, 1), C(7, 2)); + micro_write_data["cmat23"] = make_py_array(C(7, 3), C(7, 4), C(7, 5)); + micro_write_data["cmat24"] = make_py_array(C(7, 6), C(7, 7), C(7, 8)); + micro_write_data["cmat25"] = make_py_array(C(8, 0), C(8, 1), C(8, 2)); + micro_write_data["cmat26"] = make_py_array(C(8, 3), C(8, 4), C(8, 5)); + micro_write_data["cmat27"] = make_py_array(C(8, 6), C(8, 7), C(8, 8)); + } return micro_write_data; } +py::dict MicroSimulation::get_state() +{ + // TODO populate state + py::dict state; + return state; +} + +void MicroSimulation::set_state(const py::dict &state) +{ + // TODO read from state, not file + reader.FreeMS(); + reader.ReadInputFile("input.json"); + reader.ReadMS(3); + if (reader.strain_type == "small") { + delete std::get *>(matmanager); + auto *mat_ptr = createMaterialManager<3, 6>(reader); + matmanager = mat_ptr; + delete std::get *>(solver); + auto *sol_ptr = createSolver<3, 6>(reader, mat_ptr); + solver = sol_ptr; + + } else { + delete std::get *>(matmanager); + auto *mat_ptr = createMaterialManager<3, 9>(reader); + matmanager = mat_ptr; + delete std::get *>(solver); + auto *sol_ptr = createSolver<3, 9>(reader, mat_ptr); + solver = sol_ptr; + } +} + +int MicroSimulation::get_id() +{ + return _sim_id; +} + +void MicroSimulation::set_id(const int id) +{ + _sim_id = id; +} + PYBIND11_MODULE(PyFANS, m) { // optional docstring @@ -120,5 +208,9 @@ PYBIND11_MODULE(PyFANS, m) py::class_(m, "MicroSimulation") .def(py::init()) - .def("solve", &MicroSimulation::solve); + .def("solve", &MicroSimulation::solve, py::return_value_policy::automatic) + .def("set_state", &MicroSimulation::set_state) + .def("get_state", &MicroSimulation::get_state, py::return_value_policy::automatic) + .def("get_global_id", &MicroSimulation::get_id) + .def("set_global_id", &MicroSimulation::set_id); } diff --git a/pyfans/micro.hpp b/pyfans/micro.hpp index 2dbe418..d0d8373 100644 --- a/pyfans/micro.hpp +++ b/pyfans/micro.hpp @@ -5,6 +5,7 @@ #pragma once #include #include +#include #include "pybind11/pybind11.h" #include "pybind11/numpy.h" // numpy arrays @@ -19,16 +20,24 @@ namespace py = pybind11; class MicroSimulation { public: - MicroSimulation(int sim_id, const std::string &input_file = "input.json", const std::string &config_file = "pyfans-config.json"); - py::dict solve(py::dict macro_write_data, double dt); + MicroSimulation(int sim_id, bool late_init = false, const std::string &input_file = "input.json", const std::string &config_file = "pyfans-config.json"); + py::dict solve(const py::dict ¯o_write_data, double dt); + + py::dict get_state(); + void set_state(const py::dict &state); + + int get_id(); + void set_id(int id); private: int _sim_id; Reader reader; // Hardcoding mechanical models because these definitions need information from the input file. - MaterialManager<3, 6> *matmanager; - Solver<3, 6> *solver; - double pert_param = 1e-6; // scalar strain perturbation parameter + using matmanager_t = std::variant *, MaterialManager<3, 9> *>; + using solver_t = std::variant *, Solver<3, 9> *>; + matmanager_t matmanager; + solver_t solver; + double pert_param = 1e-6; // scalar strain perturbation parameter }; struct PyFANSConfig { diff --git a/src/reader.cpp b/src/reader.cpp index 372a856..143c8c4 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -409,6 +409,14 @@ void Reader ::ReadMS(int hm) this->ComputeVolumeFractions(); } +void Reader::FreeMS() +{ + if (ms) { + FANS_free(ms); + ms = nullptr; + } +} + void Reader::OpenResultsFile(const char *output_fn) { std::snprintf(results_filename, sizeof(results_filename), "%s", output_fn); @@ -433,8 +441,5 @@ void Reader::CloseResultsFile() Reader::~Reader() { - if (ms) { - FANS_free(ms); - ms = nullptr; - } + FreeMS(); } diff --git a/test/test_pyfans/micro-manager-config.json b/test/test_pyfans/micro-manager-config.json index eaff89d..3685e14 100644 --- a/test/test_pyfans/micro-manager-config.json +++ b/test/test_pyfans/micro-manager-config.json @@ -1,21 +1,10 @@ { - "micro_file_name": "PyFANS", + "micro_file_names": ["PyFANS"], "coupling_params": { "precice_config_file_name": "precice-config.xml", "macro_mesh_name": "cube", - "read_data_names": {"strains1to3": "vector", - "strains4to6": "vector" - }, - "write_data_names": {"stresses1to3": "vector", - "stresses4to6": "vector", - "cmat1":"vector", - "cmat2":"vector", - "cmat3":"vector", - "cmat4":"vector", - "cmat5":"vector", - "cmat6":"vector", - "cmat7":"vector" - } + "read_data_names": ["strains1to3", "strains4to6"], + "write_data_names": ["stresses1to3", "stresses4to6", "cmat1", "cmat2", "cmat3", "cmat4", "cmat5", "cmat6", "cmat7"] }, "simulation_params": { "micro_dt": 1e-1, From 70a944126270ca02f307949844011e0b7ed62230 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sat, 18 Jul 2026 17:57:46 +0200 Subject: [PATCH 16/24] J2Plasticity patch --- include/material_models/J2Plasticity.h | 373 ++++++++++++------------- 1 file changed, 177 insertions(+), 196 deletions(-) diff --git a/include/material_models/J2Plasticity.h b/include/material_models/J2Plasticity.h index 33f2a69..4ec4777 100644 --- a/include/material_models/J2Plasticity.h +++ b/include/material_models/J2Plasticity.h @@ -6,6 +6,11 @@ class J2Plasticity : public SmallStrainMechModel { public: + struct YieldStressResponse { + double value; + double derivative; + }; + J2Plasticity(const Reader &reader) : SmallStrainMechModel(reader) { @@ -17,19 +22,20 @@ class J2Plasticity : public SmallStrainMechModel { H = reader.materialProperties["kinematic_hardening_parameter"].get>(); // Kinematic hardening parameter eta = reader.materialProperties["viscosity"].get>(); // Viscosity parameter dt = reader.materialProperties["time_step"].get(); // Time step - } catch (const std::out_of_range &e) { - throw std::runtime_error("Missing material properties for the requested material model."); + } catch (const std::exception &e) { + throw std::runtime_error("Missing or invalid material properties for J2Plasticity."); } n_mat = bulk_modulus.size(); + if (n_mat == 0 || shear_modulus.size() != n_mat || yield_stress.size() != n_mat || + K.size() != n_mat || H.size() != n_mat || eta.size() != n_mat) + throw std::runtime_error("Inconsistent J2Plasticity material-property sizes."); + + if (dt <= 0.0) + throw std::runtime_error("J2Plasticity requires time_step > 0."); - // Allocate the member matrices/vectors for performance optimization - sqrt_two_over_three = sqrt(2.0 / 3.0); - sigma_trial_n1.setZero(); - dev.setZero(); - qbar_trial_n1.setZero(); - n.setZero(); - eps_elastic.setZero(); - dev_minus_qbar.setZero(); + lambda.resize(n_mat); + for (int m = 0; m < n_mat; ++m) + lambda[m] = bulk_modulus[m] - two_thirds * shear_modulus[m]; } /** @@ -44,78 +50,106 @@ class J2Plasticity : public SmallStrainMechModel { * * @note Variables with the suffix '_t' represent values from the previous time step. */ - virtual void initializeInternalVariables(ptrdiff_t num_elements, int num_gauss_points) override + void initializeInternalVariables(ptrdiff_t num_elements, int num_gauss_points) override { + const ptrdiff_t num_states = num_elements * num_gauss_points; // Initialize plastic strain and other internal variables - plasticStrain.resize(num_elements, Matrix::Zero(6, num_gauss_points)); - plasticStrain_t.resize(num_elements, Matrix::Zero(6, num_gauss_points)); - psi.resize(num_elements, VectorXd::Zero(num_gauss_points)); - psi_t.resize(num_elements, VectorXd::Zero(num_gauss_points)); - psi_bar.resize(num_elements, Matrix::Zero(6, num_gauss_points)); - psi_bar_t.resize(num_elements, Matrix::Zero(6, num_gauss_points)); + plasticStrain.setZero(6, num_states); + plasticStrain_t.setZero(6, num_states); + q.setZero(num_states); + q_t.setZero(num_states); + alpha.setZero(6, num_states); + alpha_t.setZero(6, num_states); } - virtual void updateInternalVariables() override + void updateInternalVariables() override { - plasticStrain_t = plasticStrain; - psi_t = psi; - psi_bar_t = psi_bar; + plasticStrain.swap(plasticStrain_t); + q.swap(q_t); + alpha.swap(alpha_t); } void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override { - // Elastic Predictor - eps_elastic = eps.block<6, 1>(i, 0) - plasticStrain_t[element_idx].col(i / 6); - treps = eps_elastic.head<3>().sum(); - - // Compute trial stress - sigma_trial_n1.head<3>().setConstant((bulk_modulus[mat_index] - 2.0 * shear_modulus[mat_index] / 3.0) * treps); - sigma_trial_n1.head<3>() += 2 * shear_modulus[mat_index] * eps_elastic.head<3>(); - sigma_trial_n1.tail<3>() = 2 * shear_modulus[mat_index] * eps_elastic.tail<3>(); - - // Deviatoric stress and norm - dev = sigma_trial_n1; - dev.head<3>().array() -= sigma_trial_n1.head<3>().mean(); - - // Compute trial q and q_bar - q_trial_n1 = compute_q_trial(psi_t[element_idx](i / 6), mat_index); - qbar_trial_n1 = -(2.0 / 3.0) * H[mat_index] * psi_bar_t[element_idx].col(i / 6); - - // Calculate the trial yield function - dev_minus_qbar = dev - qbar_trial_n1; - norm_dev_minus_qbar = dev_minus_qbar.norm(); - - // Avoid division by zero - if (norm_dev_minus_qbar < 1e-12) { - n.setZero(); - } else { - n = dev_minus_qbar / norm_dev_minus_qbar; + const int gp = i / 6; + const ptrdiff_t state_idx = element_idx * n_gp + gp; + const double G = shear_modulus[mat_index]; + const Matrix e = eps.segment<6>(i); + const Matrix ep_in = plasticStrain_t.col(state_idx); + const Matrix alpha_in = alpha_t.col(state_idx); + const double q_in = q_t(state_idx); + + // Elastic trial stress + const Matrix ee_t = e - ep_in; + Matrix s = 2.0 * G * ee_t; + s.head<3>().array() += lambda[mat_index] * ee_t.head<3>().sum(); + + // Shifted trial deviatoric stress + Matrix xi_t = s - alpha_in; + xi_t.head<3>().array() -= s.head<3>().mean(); + + const YieldStressResponse yield = compute_yield_stress(q_in, mat_index); + const double tolerance = 1e-12 * std::max(1.0, yield.value); + const double yield_limit = c23 * yield.value + tolerance; + const double xi_norm_sq = xi_t.squaredNorm(); + + // Elastic step + if (xi_norm_sq <= yield_limit * yield_limit) { + plasticStrain.col(state_idx) = ep_in; + q(state_idx) = q_in; + alpha.col(state_idx) = alpha_in; + sigma.segment<6>(i) = s; + return; } - f_trial = norm_dev_minus_qbar - sqrt_two_over_three * (yield_stress[mat_index] - q_trial_n1); + // Plastic step + const double xi_norm = std::sqrt(xi_norm_sq); + const double phi = xi_norm - c23 * yield.value; // Trial Von-Mises yield function: phi = ||xi_trial|| - sqrt(2/3) sigma_y + const Matrix n = xi_t / xi_norm; + const double dgamma = compute_gamma(phi, q_in, yield, mat_index); - // Compute plastic multiplier - gamma_n1 = (f_trial < 0) ? 0 : compute_gamma(f_trial, mat_index, i, element_idx); + s -= 2.0 * G * dgamma * n; - // Update stress and internal variables - sigma_trial_n1 -= gamma_n1 * 2 * shear_modulus[mat_index] * n; - plasticStrain[element_idx].col(i / 6) = plasticStrain_t[element_idx].col(i / 6) + gamma_n1 * n; - psi[element_idx](i / 6) += gamma_n1 * sqrt_two_over_three; - psi_bar[element_idx].col(i / 6) -= gamma_n1 * n; + plasticStrain.col(state_idx) = ep_in + dgamma * n; + q(state_idx) = q_in + c23 * dgamma; + alpha.col(state_idx) = alpha_in + two_thirds * H[mat_index] * dgamma * n; - // Assign final stress - sigma.block<6, 1>(i, 0) = sigma_trial_n1; + sigma.segment<6>(i) = s; } - // Virtual methods for derived classes to implement different behaviors - virtual double compute_q_trial(double psi_val, int mat_index) = 0; - virtual double compute_gamma(double f_trial, int mat_index, int i, ptrdiff_t element_idx) = 0; + virtual YieldStressResponse compute_yield_stress(double q, int mat_index) const = 0; + + double compute_gamma(double phi, double q_in, const YieldStressResponse &yield_response_in, int mat_index) const + { + const double D = 2.0 * shear_modulus[mat_index] + two_thirds * H[mat_index] + eta[mat_index] / dt; + const double initial_denominator = D + two_thirds * yield_response_in.derivative; + const double residual_tolerance = 1e-12 * std::max(1.0, std::max(std::abs(phi), std::abs(yield_response_in.value))); + const int max_iterations = 50; + + double dgamma = phi / initial_denominator; + int iter = 0; + + while (iter < max_iterations) { + const double q_new = q_in + c23 * dgamma; + const YieldStressResponse yield_response_new = compute_yield_stress(q_new, mat_index); + const double residual = phi - D * dgamma - c23 * (yield_response_new.value - yield_response_in.value); + + if (std::abs(residual) <= residual_tolerance) + return dgamma; + + const double derivative = -D - two_thirds * yield_response_new.derivative; + dgamma -= residual / derivative; + ++iter; + } + + throw std::runtime_error("J2Plasticity return mapping did not converge."); + } Matrix get_reference_stiffness() const override { const double Kbar = std::accumulate(bulk_modulus.begin(), bulk_modulus.end(), 0.0) / static_cast(n_mat); const double Gbar = std::accumulate(shear_modulus.begin(), shear_modulus.end(), 0.0) / static_cast(n_mat); - const double lambdabar = Kbar - 2.0 * Gbar / 3.0; + const double lambdabar = Kbar - two_thirds * Gbar; Matrix kappa_ref = Matrix::Zero(); kappa_ref.topLeftCorner(3, 3).setConstant(lambdabar); @@ -130,32 +164,22 @@ class J2Plasticity : public SmallStrainMechModel { vector bulk_modulus; vector shear_modulus; vector yield_stress; - vector K; // Isotropic hardening parameter - vector H; // Kinematic hardening parameter - vector eta; // Viscosity parameter - double dt; // Time step + vector K; // Isotropic hardening parameter + vector H; // Kinematic hardening parameter + vector eta; // Viscosity parameter + vector lambda; // First Lame parameter + double dt; // Time step // Internal variables - vector> plasticStrain; - vector> plasticStrain_t; - vector psi; - vector psi_t; - vector> psi_bar; - vector> psi_bar_t; - - // Preallocated member variables for reuse - Matrix sigma_trial_n1; - Matrix dev; - Matrix qbar_trial_n1; - Matrix n; - Matrix eps_elastic; - double treps; - double q_trial_n1; - double f_trial; - Matrix dev_minus_qbar; - double norm_dev_minus_qbar; - double gamma_n1; - double sqrt_two_over_three; + Matrix plasticStrain; + Matrix plasticStrain_t; + VectorXd q; + VectorXd q_t; + Matrix alpha; + Matrix alpha_t; + + static constexpr double c23 = 0.81649658092772603273; + static constexpr double two_thirds = 2.0 / 3.0; }; // Derived Class Linear Isotropic Hardening @@ -166,14 +190,9 @@ class J2ViscoPlastic_LinearIsotropicHardening : public J2Plasticity { { } - double compute_q_trial(double psi_val, int mat_index) override - { - return -K[mat_index] * psi_val; - } - - double compute_gamma(double f_trial, int mat_index, int i, ptrdiff_t element_idx) override + YieldStressResponse compute_yield_stress(double q, int mat_index) const override { - return f_trial / (2 * shear_modulus[mat_index] + (2.0 / 3.0) * (K[mat_index] + H[mat_index]) + eta[mat_index] / dt); + return {yield_stress[mat_index] + K[mat_index] * q, K[mat_index]}; } }; @@ -184,141 +203,103 @@ class J2ViscoPlastic_NonLinearIsotropicHardening : public J2Plasticity { : J2Plasticity(reader) { try { - sigma_inf = reader.materialProperties["saturation_stress"].get>(); // Saturation stress - delta = reader.materialProperties["saturation_exponent"].get>(); // Saturation exponent - } catch (const std::out_of_range &e) { - throw std::runtime_error("Missing material properties for the requested material model."); + sigma_inf = reader.materialProperties["saturation_stress"].get>(); + delta = reader.materialProperties["saturation_exponent"].get>(); + } catch (const std::exception &e) { + throw std::runtime_error("Missing or invalid nonlinear J2Plasticity properties."); } - // Precompute constants for optimization - denominator.resize(n_mat); - sigma_diff.resize(n_mat); - for (size_t i = 0; i < n_mat; ++i) { - denominator[i] = 2 * shear_modulus[i] + (2.0 / 3.0) * (K[i] + H[i]) + eta[i] / dt; - sigma_diff[i] = sqrt_two_over_three * (sigma_inf[i] - yield_stress[i]); - } + if (sigma_inf.size() != static_cast(n_mat) || + delta.size() != static_cast(n_mat)) + throw std::runtime_error("Nonlinear J2Plasticity property vectors have invalid size."); } - double compute_q_trial(double psi_val, int mat_index) override + YieldStressResponse compute_yield_stress(double q, int mat_index) const override { - return -K[mat_index] * psi_val - (sigma_inf[mat_index] - yield_stress[mat_index]) * (1 - exp(-delta[mat_index] * psi_val)); - } + const double A = sigma_inf[mat_index] - yield_stress[mat_index]; + const double exponential = std::exp(-delta[mat_index] * q); - double compute_gamma(double f_trial, int mat_index, int i, ptrdiff_t element_idx) override - { - gamma_n1 = 0; - gamma_inc = 1; - NR_iter = 0; - while (gamma_inc > NR_tol && NR_iter < NR_max_iter) { - g = f_trial - gamma_n1 * denominator[mat_index] - - sigma_diff[mat_index] * - (-exp(-delta[mat_index] * (psi_t[element_idx](i / 6) + sqrt_two_over_three * gamma_n1)) + exp(-delta[mat_index] * psi_t[element_idx](i / 6))); - dg = -denominator[mat_index] - - (2 / 3) * (sigma_inf[mat_index] - yield_stress[mat_index]) * delta[mat_index] * exp(-delta[mat_index] * (psi_t[element_idx](i / 6) + sqrt_two_over_three * gamma_n1)); - gamma_inc = -g / dg; - gamma_n1 += gamma_inc; - NR_iter++; - } - return gamma_n1; + return {yield_stress[mat_index] + K[mat_index] * q + A * (1.0 - exponential), + K[mat_index] + A * delta[mat_index] * exponential}; } protected: // Material properties vector sigma_inf; // Saturation stress vector delta; // Saturation exponent - private: - // Newton-Raphson parameters - double NR_tol = 1e-10; - int NR_max_iter = 10; - int NR_iter; - - // Preallocated member variables for reuse - double gamma_inc; - double g; - double dg; - - // Precomputed constants - vector denominator; // 2 * mu + H * (2/3) + eta/dt - vector sigma_diff; // sqrt(2/3) * (sigma_inf - yield_stress) }; inline void J2Plasticity::postprocess(Solver<3, 6> &solver, Reader &reader, int load_idx, int time_idx) { - int n_str = 6; - int n_gp = plasticStrain_t[0].cols(); + const int n_str = 6; + const ptrdiff_t n_elem = solver.local_n0 * solver.n_y * solver.n_z; // Check what user requested - auto &results = reader.resultsToWrite; - bool need_plastic_strain = std::find(results.begin(), results.end(), "plastic_strain") != results.end(); - bool need_plastic_strain_gp = std::find(results.begin(), results.end(), "plastic_strain_gp") != results.end(); - bool need_iso_hard = std::find(results.begin(), results.end(), "isotropic_hardening_variable") != results.end(); - bool need_iso_hard_gp = std::find(results.begin(), results.end(), "isotropic_hardening_variable_gp") != results.end(); - bool need_kin_hard = std::find(results.begin(), results.end(), "kinematic_hardening_variable") != results.end(); - bool need_kin_hard_gp = std::find(results.begin(), results.end(), "kinematic_hardening_variable_gp") != results.end(); - - // Conditional allocation - VectorXd *plastic_strain_elem = need_plastic_strain ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z * n_str) : nullptr; - VectorXd *plastic_strain_gp = need_plastic_strain_gp ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z * n_gp * n_str) : nullptr; - VectorXd *iso_hard_elem = need_iso_hard ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z) : nullptr; - VectorXd *iso_hard_gp = need_iso_hard_gp ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z * n_gp) : nullptr; - VectorXd *kin_hard_elem = need_kin_hard ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z * n_str) : nullptr; - VectorXd *kin_hard_gp = need_kin_hard_gp ? new VectorXd(solver.local_n0 * solver.n_y * solver.n_z * n_gp * n_str) : nullptr; - - for (ptrdiff_t elem_idx = 0; elem_idx < solver.local_n0 * solver.n_y * solver.n_z; ++elem_idx) { + auto &results = reader.resultsToWrite; + const bool need_plastic_strain = std::find(results.begin(), results.end(), "plastic_strain") != results.end(); + const bool need_plastic_strain_gp = std::find(results.begin(), results.end(), "plastic_strain_gp") != results.end(); + const bool need_iso_hard = std::find(results.begin(), results.end(), "isotropic_hardening_variable") != results.end(); + const bool need_iso_hard_gp = std::find(results.begin(), results.end(), "isotropic_hardening_variable_gp") != results.end(); + const bool need_kin_hard = std::find(results.begin(), results.end(), "kinematic_hardening_variable") != results.end(); + const bool need_kin_hard_gp = std::find(results.begin(), results.end(), "kinematic_hardening_variable_gp") != results.end(); + + VectorXd plastic_strain_elem, plastic_strain_gp_data; + VectorXd iso_hard_elem, iso_hard_gp_data; + VectorXd kin_hard_elem, kin_hard_gp_data; + + if (need_plastic_strain) + plastic_strain_elem.resize(n_elem * n_str); + if (need_plastic_strain_gp) + plastic_strain_gp_data.resize(n_elem * n_gp * n_str); + if (need_iso_hard) + iso_hard_elem.resize(n_elem); + if (need_iso_hard_gp) + iso_hard_gp_data.resize(n_elem * n_gp); + if (need_kin_hard) + kin_hard_elem.resize(n_elem * n_str); + if (need_kin_hard_gp) + kin_hard_gp_data.resize(n_elem * n_gp * n_str); + + for (ptrdiff_t elem_idx = 0; elem_idx < n_elem; ++elem_idx) { + const ptrdiff_t state_offset = elem_idx * n_gp; // Element averages - if (need_plastic_strain) { - (*plastic_strain_elem).segment(n_str * elem_idx, n_str) = plasticStrain_t[elem_idx].rowwise().mean(); - } - if (need_iso_hard) { - (*iso_hard_elem)(elem_idx) = psi_t[elem_idx].mean(); - } - if (need_kin_hard) { - (*kin_hard_elem).segment(n_str * elem_idx, n_str) = psi_bar_t[elem_idx].rowwise().mean(); - } + if (need_plastic_strain) + plastic_strain_elem.segment(n_str * elem_idx, n_str) = plasticStrain_t.middleCols(state_offset, n_gp).rowwise().mean(); + + if (need_iso_hard) + iso_hard_elem(elem_idx) = q_t.segment(state_offset, n_gp).mean(); + + if (need_kin_hard) + kin_hard_elem.segment(n_str * elem_idx, n_str) = alpha_t.middleCols(state_offset, n_gp).rowwise().mean(); // All Gauss point data - if (need_plastic_strain_gp || need_iso_hard_gp || need_kin_hard_gp) { - for (int gp = 0; gp < n_gp; ++gp) { - if (need_plastic_strain_gp) { - (*plastic_strain_gp).segment(n_str * n_gp * elem_idx + n_str * gp, n_str) = plasticStrain_t[elem_idx].col(gp); - } - if (need_iso_hard_gp) { - (*iso_hard_gp)(n_gp *elem_idx + gp) = psi_t[elem_idx](gp); - } - if (need_kin_hard_gp) { - (*kin_hard_gp).segment(n_str * n_gp * elem_idx + n_str * gp, n_str) = psi_bar_t[elem_idx].col(gp); - } - } + for (int gp = 0; gp < n_gp; ++gp) { + const ptrdiff_t state_idx = state_offset + gp; + + if (need_plastic_strain_gp) + plastic_strain_gp_data.segment(n_str * n_gp * elem_idx + n_str * gp, n_str) = plasticStrain_t.col(state_idx); + + if (need_iso_hard_gp) + iso_hard_gp_data(n_gp * elem_idx + gp) = q_t(state_idx); + + if (need_kin_hard_gp) + kin_hard_gp_data.segment(n_str * n_gp * elem_idx + n_str * gp, n_str) = alpha_t.col(state_idx); } } // Write only what was requested if (need_plastic_strain) - reader.writeSlab("plastic_strain", load_idx, time_idx, plastic_strain_elem->data(), {n_str}); + reader.writeSlab("plastic_strain", load_idx, time_idx, plastic_strain_elem.data(), {n_str}); if (need_plastic_strain_gp) - reader.writeSlab("plastic_strain_gp", load_idx, time_idx, plastic_strain_gp->data(), {n_gp, n_str}); + reader.writeSlab("plastic_strain_gp", load_idx, time_idx, plastic_strain_gp_data.data(), {n_gp, n_str}); if (need_iso_hard) - reader.writeSlab("isotropic_hardening_variable", load_idx, time_idx, iso_hard_elem->data(), {1}); + reader.writeSlab("isotropic_hardening_variable", load_idx, time_idx, iso_hard_elem.data(), {1}); if (need_iso_hard_gp) - reader.writeSlab("isotropic_hardening_variable_gp", load_idx, time_idx, iso_hard_gp->data(), {n_gp}); + reader.writeSlab("isotropic_hardening_variable_gp", load_idx, time_idx, iso_hard_gp_data.data(), {n_gp}); if (need_kin_hard) - reader.writeSlab("kinematic_hardening_variable", load_idx, time_idx, kin_hard_elem->data(), {n_str}); + reader.writeSlab("kinematic_hardening_variable", load_idx, time_idx, kin_hard_elem.data(), {n_str}); if (need_kin_hard_gp) - reader.writeSlab("kinematic_hardening_variable_gp", load_idx, time_idx, kin_hard_gp->data(), {n_gp, n_str}); - - // Cleanup - if (plastic_strain_elem) - delete plastic_strain_elem; - if (plastic_strain_gp) - delete plastic_strain_gp; - if (iso_hard_elem) - delete iso_hard_elem; - if (iso_hard_gp) - delete iso_hard_gp; - if (kin_hard_elem) - delete kin_hard_elem; - if (kin_hard_gp) - delete kin_hard_gp; + reader.writeSlab("kinematic_hardening_variable_gp", load_idx, time_idx, kin_hard_gp_data.data(), {n_gp, n_str}); } #endif // J2PLASTICITY_H From 4b3e24799d994df7550c3fc04a41e5bef025518a Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sat, 18 Jul 2026 18:33:12 +0200 Subject: [PATCH 17/24] 0 iteration edge case print patch --- include/solver.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/include/solver.h b/include/solver.h index d4301ff..d425bb0 100644 --- a/include/solver.h +++ b/include/solver.h @@ -293,9 +293,9 @@ void Solver::solve() tot_time = clock() - tot_time; // if( VERBOSITY > 5 ){ if (world_rank == 0) { - printf("# FFT Time per iteration ....... %2.6f sec\n", double(fft_time) / CLOCKS_PER_SEC / iter); + printf("# FFT Time per iteration ....... %2.6f sec\n", iter == 0 ? 0.0 : double(fft_time) / CLOCKS_PER_SEC / iter); printf("# Total FFT Time ............... %2.6f sec\n", double(fft_time) / CLOCKS_PER_SEC); - printf("# Total Time per iteration ..... %2.6f sec\n", double(tot_time) / CLOCKS_PER_SEC / iter); + printf("# Total Time per iteration ..... %2.6f sec\n", iter == 0 ? 0.0 : double(tot_time) / CLOCKS_PER_SEC / iter); printf("# Total Time ................... %2.6f sec\n", double(tot_time) / CLOCKS_PER_SEC); printf("# FFT contribution to total time %2.6f %% \n", 100. * double(fft_time) / double(tot_time)); } @@ -434,13 +434,13 @@ double Solver::compute_error(RealArray &r) err_all[iter] = err; double err0 = err_all[0]; - double err_rel = (iter == 0 ? 100 : err / err0); + double err_rel = (err0 == 0.0 ? 0.0 : err / err0); if (world_rank == 0) { if (iter == 0) { printf("Before 1st iteration: %16.8e\n", err0); } else { - printf("it %3lu .... err %16.8e / %8.4e, ratio: %4.8e, FFT time: %2.6f sec\n", iter, err, err / err0, (iter == 1 ? 0.0 : err / err_all[iter - 1]), double(buftime) / CLOCKS_PER_SEC); + printf("it %3lu .... err %16.8e / %8.4e, ratio: %4.8e, FFT time: %2.6f sec\n", iter, err, err_rel, (iter == 1 || err_all[iter - 1] == 0.0 ? 0.0 : err / err_all[iter - 1]), double(buftime) / CLOCKS_PER_SEC); } } From 4ad5aa52c6200d1de858138c0510d0f59199b203 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 20 Jul 2026 08:00:12 +0200 Subject: [PATCH 18/24] Bump actions/setup-python from 6 to 7 (#148) Signed-off-by: dependabot[bot] --- .github/workflows/run-checks.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/run-checks.yml b/.github/workflows/run-checks.yml index b06f4a1..dfab630 100644 --- a/.github/workflows/run-checks.yml +++ b/.github/workflows/run-checks.yml @@ -61,7 +61,7 @@ jobs: steps: - uses: actions/checkout@v7 - name: Setup python - uses: actions/setup-python@v6 + uses: actions/setup-python@v7 with: python-version: '3.10' check-latest: true From 7b5c965ee728d5e435a98ec56d9e0cd42547357d Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Fri, 24 Jul 2026 14:16:42 +0200 Subject: [PATCH 19/24] Add finite strain J2 plasticity model (#149) --- .gitignore | 1 + CHANGELOG.md | 1 + CMakeLists.txt | 18 +- README.md | 1 + include/LargeStrainMechModel.h | 38 +- .../CompressibleNeoHookean.h | 11 +- .../large_strain/FiniteStrainJ2Plasticity.h | 253 ++ .../{ => large_strain}/SaintVenantKirchhoff.h | 21 +- .../{ => small_strain}/J2Plasticity.h | 2 +- .../{ => small_strain}/J2PlasticityNew.h | 6 +- .../{ => small_strain}/LinearElastic.h | 4 +- .../{ => small_strain}/PseudoPlastic.h | 2 +- .../{ => thermal}/GBDiffusion.h | 2 +- .../{ => thermal}/LinearThermal.h | 4 +- include/matmodel.h | 2 +- include/setup.h | 19 +- pixi.lock | 3737 +++++++++-------- pixi.toml | 4 +- test/CMakeLists.txt | 1 + .../test_FiniteStrainJ2Plasticity.json | 291 ++ .../test_finite_strain_j2_plasticity.py | 157 + test/run_tests.sh | 1 + 22 files changed, 2662 insertions(+), 1914 deletions(-) rename include/material_models/{ => large_strain}/CompressibleNeoHookean.h (91%) create mode 100644 include/material_models/large_strain/FiniteStrainJ2Plasticity.h rename include/material_models/{ => large_strain}/SaintVenantKirchhoff.h (69%) rename include/material_models/{ => small_strain}/J2Plasticity.h (99%) rename include/material_models/{ => small_strain}/J2PlasticityNew.h (98%) rename include/material_models/{ => small_strain}/LinearElastic.h (97%) rename include/material_models/{ => small_strain}/PseudoPlastic.h (99%) rename include/material_models/{ => thermal}/GBDiffusion.h (99%) rename include/material_models/{ => thermal}/LinearThermal.h (97%) create mode 100644 test/input_files/test_FiniteStrainJ2Plasticity.json create mode 100644 test/pytest/test_finite_strain_j2_plasticity.py diff --git a/.gitignore b/.gitignore index 613dedb..1929eca 100644 --- a/.gitignore +++ b/.gitignore @@ -209,6 +209,7 @@ test/input_files/**/*.json !test_J2Plasticity.json !test_MixedBCs.json !test_CompressibleNeoHookean.json +!test_FiniteStrainJ2Plasticity.json !test_MixedBCs_LargeStrain.json # pixi environments diff --git a/CHANGELOG.md b/CHANGELOG.md index fea89b5..5b0ade1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Add rate-independent finite-strain J2 plasticity with linear isotropic hardening [#149](https://github.com/DataAnalyticsEngineering/FANS/pull/149) - Added large strain support for pyFANS [#141](https://github.com/DataAnalyticsEngineering/FANS/pull/141) - Bugfix: fixes GBDiffusion post MaterialManager update and adds a test case [#147](https://github.com/DataAnalyticsEngineering/FANS/pull/147) - Bugfix: mem-leak while reading microstructure and added wider CMake support [#140](https://github.com/DataAnalyticsEngineering/FANS/pull/140) diff --git a/CMakeLists.txt b/CMakeLists.txt index fa9c3fc..76523e2 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -151,6 +151,7 @@ target_include_directories(FANS_FANS PUBLIC $ { public: @@ -74,18 +74,20 @@ class LargeStrainMechModel : public Matmodel<3, 9> { // ============================================================================ /** - * @brief Compute 2nd Piola-Kirchhoff stress and material tangent C = dS/dE from deformation gradient - * - * This is the core constitutive function that derived classes must implement. - * It should compute S based on the material's constitutive law. - * @param F Deformation gradient (3×3) - * @param mat_index Material index - * @param element_idx Element index - * @return 2nd Piola-Kirchhoff stress S (symmetric 3×3) - * @return the 6×6 material tangent C = dS/dE in Mandel notation: Ordering: (11, 22, 33, sqrt(2)·12, sqrt(2)·13, sqrt(2)·23) + * @brief Convenience constitutive interface for models formulated in terms of S + * @param F Deformation gradient + * @param mat_index Material-property index local to this material model + * @param element_idx Local element index + * @param i Offset of this Gauss point in the flattened strain vector */ - virtual Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) = 0; - virtual Matrix compute_material_tangent(const Matrix3d &F, int mat_index) = 0; + virtual Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) + { + throw std::logic_error("Large-strain material model must override compute_S() or get_sigma()."); + } + virtual Matrix compute_material_tangent(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) + { + throw std::logic_error("Algorithmic material tangent is not implemented for this large-strain model."); + } /** * @brief Convert material tangent C (dS/dE) to spatial tangent A (dP/dF) @@ -190,19 +192,19 @@ class LargeStrainMechModel : public Matmodel<3, 9> { Matrix Compute_B(const double x, const double y, const double z) override; /** - * @brief Compute stress at Gauss point (implements base class interface) + * @brief Default stress update for models formulated in terms of S * This function: * 1. Extracts F from eps * 2. Calls compute_S(F) - material model implements this * 3. Computes P = F S * 4. Stores P in sigma */ - void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override final + void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override { - Matrix3d F = extract_F(i); // Extract deformation gradient - Matrix3d S = compute_S(F, mat_index, element_idx); // Material model computes 2nd PK stress from F - Matrix3d P = push_forward(F, S); // Push forward to 1st PK stress - store_P(i, P); // Store in sigma array + Matrix3d F = extract_F(i); // Extract deformation gradient + Matrix3d S = compute_S(F, mat_index, element_idx, i); // Material model computes 2nd PK stress from F + Matrix3d P = push_forward(F, S); // Push forward to 1st PK stress + store_P(i, P); // Store in sigma array } }; diff --git a/include/material_models/CompressibleNeoHookean.h b/include/material_models/large_strain/CompressibleNeoHookean.h similarity index 91% rename from include/material_models/CompressibleNeoHookean.h rename to include/material_models/large_strain/CompressibleNeoHookean.h index 1fc1e41..26f6846 100644 --- a/include/material_models/CompressibleNeoHookean.h +++ b/include/material_models/large_strain/CompressibleNeoHookean.h @@ -32,7 +32,7 @@ class CompressibleNeoHookean : public LargeStrainMechModel { } } - Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) override + Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) override { Matrix3d C = compute_C(F); double J = F.determinant(); @@ -47,7 +47,7 @@ class CompressibleNeoHookean : public LargeStrainMechModel { return lambda[mat_index] * logJ * C_inv + mu[mat_index] * (Matrix3d::Identity() - C_inv); } - Matrix compute_material_tangent(const Matrix3d &F, int mat_index) override + Matrix compute_material_tangent(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) override { Matrix3d C = compute_C(F); double J = F.determinant(); @@ -91,16 +91,15 @@ class CompressibleNeoHookean : public LargeStrainMechModel { return C_tangent; } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { // Compute reference tangent at F=I - auto *self = const_cast(this); Matrix kapparef = Matrix::Zero(); Matrix3d F_identity = Matrix3d::Identity(); for (int mat_idx = 0; mat_idx < n_mat; ++mat_idx) { - Matrix3d S = self->compute_S(F_identity, mat_idx, 0); - Matrix C_mandel = self->compute_material_tangent(F_identity, mat_idx); + Matrix3d S = compute_S(F_identity, mat_idx, 0, 0); + Matrix C_mandel = compute_material_tangent(F_identity, mat_idx, 0, 0); Matrix A = compute_spatial_tangent(F_identity, S, C_mandel); kapparef += A; } diff --git a/include/material_models/large_strain/FiniteStrainJ2Plasticity.h b/include/material_models/large_strain/FiniteStrainJ2Plasticity.h new file mode 100644 index 0000000..b2aa19b --- /dev/null +++ b/include/material_models/large_strain/FiniteStrainJ2Plasticity.h @@ -0,0 +1,253 @@ +#ifndef FINITESTRAINJ2PLASTICITY_H +#define FINITESTRAINJ2PLASTICITY_H + +#include "LargeStrainMechModel.h" +#include "solver.h" + +#include +#include +#include + +/** + * @brief Rate-independent finite-strain J2 plasticity with linear isotropic hardening + * + * This Simo-type model uses logarithmic elastic strain and stores the inverse + * deformation gradient, elastic Finger tensor, and accumulated equivalent + * plastic strain at every integration point. The spectral radial return + * updates Kirchhoff stress, which is converted to first Piola stress for FANS. + * + * Material parameters: + * - bulk_modulus + * - shear_modulus + * - yield_stress + * - isotropic_hardening_parameter + */ +class FiniteStrainJ2Plasticity : public LargeStrainMechModel { + public: + FiniteStrainJ2Plasticity(const Reader &reader) + : LargeStrainMechModel(reader) + { + vector bulk; + vector shear; + vector yield; + vector hardening; + + try { + bulk = reader.materialProperties.at("bulk_modulus").get>(); + shear = reader.materialProperties.at("shear_modulus").get>(); + yield = reader.materialProperties.at("yield_stress").get>(); + hardening = reader.materialProperties.at("isotropic_hardening_parameter").get>(); + } catch (const std::exception &e) { + throw std::runtime_error("Missing or invalid FiniteStrainJ2Plasticity properties: " + std::string(e.what())); + } + + n_mat = static_cast(bulk.size()); + if (n_mat == 0 || shear.size() != bulk.size() || yield.size() != bulk.size() || hardening.size() != bulk.size()) + throw std::runtime_error("FiniteStrainJ2Plasticity property arrays must have equal, non-zero length."); + + params.reserve(n_mat); + for (int m = 0; m < n_mat; ++m) { + const double K = bulk[m]; + const double mu = shear[m]; + const double sigma0 = yield[m]; + const double H = hardening[m]; + + if (!std::isfinite(K) || !std::isfinite(mu) || !std::isfinite(sigma0) || !std::isfinite(H) || + K <= 0.0 || mu <= 0.0 || sigma0 < 0.0 || H < 0.0) + throw std::runtime_error("FiniteStrainJ2Plasticity requires finite K > 0, mu > 0, yield_stress >= 0, and hardening >= 0."); + + const double three_mu = 3.0 * mu; + params.push_back({mu, sigma0, H, 0.5 * K, three_mu, three_mu + H}); + } + } + + void initializeInternalVariables(ptrdiff_t num_elements, int num_gauss_points) override + { + const ptrdiff_t n_states = num_elements * num_gauss_points; + + F_inv.assign(n_states, Matrix3d::Identity()); + F_inv_t.assign(n_states, Matrix3d::Identity()); + be.assign(n_states, Matrix3d::Identity()); + be_t.assign(n_states, Matrix3d::Identity()); + ep = VectorXd::Zero(n_states); + ep_t = VectorXd::Zero(n_states); + } + + void updateInternalVariables() override + { + F_inv.swap(F_inv_t); + be.swap(be_t); + ep.swap(ep_t); + } + + Matrix get_reference_stiffness() override + { + double lambda = 0.0; + double mu = 0.0; + for (const Params &p : params) { + lambda += 2.0 * p.half_K - 2.0 * p.mu / 3.0; + mu += p.mu; + } + lambda /= static_cast(n_mat); + mu /= static_cast(n_mat); + + Matrix C = Matrix::Zero(); + C.topLeftCorner(3, 3).setConstant(lambda); + C.diagonal().array() += 2.0 * mu; + return compute_spatial_tangent(Matrix3d::Identity(), Matrix3d::Zero(), C); + } + + void postprocess(Solver<3, 9> &solver, Reader &reader, int load_idx, int time_idx) override + { + const ptrdiff_t n_elem = solver.local_n0 * solver.n_y * solver.n_z; + const auto &results = reader.resultsToWrite; + + const bool need_ep = std::find(results.begin(), results.end(), "equivalent_plastic_strain") != results.end(); + const bool need_ep_gp = std::find(results.begin(), results.end(), "equivalent_plastic_strain_gp") != results.end(); + const bool need_be = std::find(results.begin(), results.end(), "elastic_finger") != results.end(); + const bool need_be_gp = std::find(results.begin(), results.end(), "elastic_finger_gp") != results.end(); + + if (!(need_ep || need_ep_gp || need_be || need_be_gp)) + return; + + VectorXd ep_elem, ep_gp_data, be_elem, be_gp_data; + if (need_ep) + ep_elem.resize(n_elem); + if (need_ep_gp) + ep_gp_data.resize(n_elem * n_gp); + if (need_be) + be_elem.resize(n_elem * 9); + if (need_be_gp) + be_gp_data.resize(n_elem * n_gp * 9); + + for (ptrdiff_t elem = 0; elem < n_elem; ++elem) { + const ptrdiff_t offset = elem * n_gp; + + if (need_ep) + ep_elem(elem) = ep_t.segment(offset, n_gp).mean(); + + if (need_be) { + Matrix3d be_mean = Matrix3d::Zero(); + for (int gp = 0; gp < n_gp; ++gp) + be_mean += be_t[offset + gp]; + be_mean /= static_cast(n_gp); + + for (int c = 0; c < 9; ++c) + be_elem(9 * elem + c) = be_mean(c / 3, c % 3); + } + + if (need_ep_gp || need_be_gp) { + for (int gp = 0; gp < n_gp; ++gp) { + const ptrdiff_t state = offset + gp; + if (need_ep_gp) + ep_gp_data(state) = ep_t(state); + if (need_be_gp) + for (int c = 0; c < 9; ++c) + be_gp_data(9 * state + c) = be_t[state](c / 3, c % 3); + } + } + } + + if (need_ep) + reader.writeSlab("equivalent_plastic_strain", load_idx, time_idx, ep_elem.data(), {1}); + if (need_ep_gp) + reader.writeSlab("equivalent_plastic_strain_gp", load_idx, time_idx, ep_gp_data.data(), {n_gp}); + if (need_be) + reader.writeSlab("elastic_finger", load_idx, time_idx, be_elem.data(), {9}); + if (need_be_gp) + reader.writeSlab("elastic_finger_gp", load_idx, time_idx, be_gp_data.data(), {n_gp, 9}); + } + + protected: + void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override + { + const ptrdiff_t state = element_idx * n_gp + i / 9; + const Params &p = params[mat_index]; + const Matrix3d F = extract_F(i); + + if (const double J = F.determinant(); !std::isfinite(J) || J <= 0.0) + throw std::runtime_error("FiniteStrainJ2Plasticity requires finite det(F) > 0."); + + const Matrix3d Finv = F.inverse(); + const Matrix3d Finc = F * F_inv_t[state]; + Matrix3d tmp; + Matrix3d be_tr; + tmp.noalias() = be_t[state] * Finc.transpose(); + be_tr.noalias() = Finc * tmp; + be_tr = 0.5 * (be_tr + be_tr.transpose()).eval(); + + SelfAdjointEigenSolver eig(be_tr); + if (eig.info() != Eigen::Success) + throw std::runtime_error("Failed to diagonalize the elastic Finger tensor."); + + const Vector3d beta = eig.eigenvalues(); + if (!beta.allFinite() || (beta.array() <= 0.0).any()) + throw std::runtime_error("Elastic Finger tensor must be symmetric positive definite."); + + const Vector3d log_beta = beta.array().log().matrix(); + const double tr_log_be = log_beta.sum(); + const double mean_log_be = tr_log_be / 3.0; + const Vector3d dev_log_be = log_beta.array() - mean_log_be; + const Vector3d s_tr = p.mu * dev_log_be; + const double tau_eq = std::sqrt(1.5 * s_tr.squaredNorm()); + const double ep_in = ep_t(state); + const double sigma_y = p.sigma0 + p.H * ep_in; + const double phi = tau_eq - sigma_y; + const double tol = 1e-12 * std::max({1.0, tau_eq, sigma_y}); + const double tau_vol = p.half_K * tr_log_be; + const Matrix3d &Q = eig.eigenvectors(); + + F_inv[state] = Finv; + + if (phi <= tol) { + const Vector3d tau_principal = Vector3d::Constant(tau_vol) + s_tr; + Matrix3d tau; + tau.noalias() = Q * tau_principal.asDiagonal() * Q.transpose(); + + be[state] = be_tr; + ep(state) = ep_in; + const Matrix3d P = tau * Finv.transpose(); + store_P(i, P); + return; + } + + const double dgamma = phi / p.D; + const double r = 1.0 - p.three_mu * dgamma / tau_eq; + const Vector3d log_be_new = Vector3d::Constant(mean_log_be) + r * dev_log_be; + const Vector3d tau_principal = Vector3d::Constant(tau_vol) + p.mu * r * dev_log_be; + + Matrix3d be_new; + Matrix3d tau; + be_new.noalias() = Q * log_be_new.array().exp().matrix().asDiagonal() * Q.transpose(); + be_new = 0.5 * (be_new + be_new.transpose()).eval(); + tau.noalias() = Q * tau_principal.asDiagonal() * Q.transpose(); + + be[state] = be_new; + ep(state) = ep_in + dgamma; + const Matrix3d P = tau * Finv.transpose(); + store_P(i, P); + } + + private: + struct Params { + double mu; + double sigma0; + double H; + double half_K; + double three_mu; + double D; + }; + + using Matrix3dVector = std::vector>; + + vector params; + + Matrix3dVector F_inv; + Matrix3dVector F_inv_t; + Matrix3dVector be; + Matrix3dVector be_t; + VectorXd ep; + VectorXd ep_t; +}; + +#endif // FINITESTRAINJ2PLASTICITY_H diff --git a/include/material_models/SaintVenantKirchhoff.h b/include/material_models/large_strain/SaintVenantKirchhoff.h similarity index 69% rename from include/material_models/SaintVenantKirchhoff.h rename to include/material_models/large_strain/SaintVenantKirchhoff.h index a8fca87..1660464 100644 --- a/include/material_models/SaintVenantKirchhoff.h +++ b/include/material_models/large_strain/SaintVenantKirchhoff.h @@ -30,14 +30,14 @@ class SaintVenantKirchhoff : public LargeStrainMechModel { } } - Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) override + Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) override { Matrix3d E = compute_E_from_F(F); double trE = E.trace(); return lambda[mat_index] * trE * Matrix3d::Identity() + 2.0 * mu[mat_index] * E; } - Matrix compute_material_tangent(const Matrix3d &F, int mat_index) override + Matrix compute_material_tangent(const Matrix3d &F, int mat_index, ptrdiff_t element_idx, int i) override { Matrix C = Matrix::Zero(); C.topLeftCorner(3, 3).setConstant(lambda[mat_index]); @@ -45,20 +45,15 @@ class SaintVenantKirchhoff : public LargeStrainMechModel { return C; } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { // Compute reference tangent at F=I - Matrix kapparef = Matrix::Zero(); + Matrix kapparef = Matrix::Zero(); + const Matrix3d F_identity = Matrix3d::Identity(); for (int mat_idx = 0; mat_idx < n_mat; ++mat_idx) { - Matrix3d F_identity = Matrix3d::Identity(); - Matrix3d E = 0.5 * (F_identity.transpose() * F_identity - Matrix3d::Identity()); - double trE = E.trace(); - Matrix3d S = lambda[mat_idx] * trE * Matrix3d::Identity() + 2.0 * mu[mat_idx] * E; - Matrix C = Matrix::Zero(); - C.topLeftCorner(3, 3).setConstant(lambda[mat_idx]); - C += 2.0 * mu[mat_idx] * Matrix::Identity(); - Matrix A = compute_spatial_tangent(F_identity, S, C); - kapparef += A; + const Matrix3d S = compute_S(F_identity, mat_idx, 0, 0); + const Matrix C = compute_material_tangent(F_identity, mat_idx, 0, 0); + kapparef += compute_spatial_tangent(F_identity, S, C); } return kapparef / static_cast(n_mat); } diff --git a/include/material_models/J2Plasticity.h b/include/material_models/small_strain/J2Plasticity.h similarity index 99% rename from include/material_models/J2Plasticity.h rename to include/material_models/small_strain/J2Plasticity.h index 4ec4777..38f49b3 100644 --- a/include/material_models/J2Plasticity.h +++ b/include/material_models/small_strain/J2Plasticity.h @@ -145,7 +145,7 @@ class J2Plasticity : public SmallStrainMechModel { throw std::runtime_error("J2Plasticity return mapping did not converge."); } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { const double Kbar = std::accumulate(bulk_modulus.begin(), bulk_modulus.end(), 0.0) / static_cast(n_mat); const double Gbar = std::accumulate(shear_modulus.begin(), shear_modulus.end(), 0.0) / static_cast(n_mat); diff --git a/include/material_models/J2PlasticityNew.h b/include/material_models/small_strain/J2PlasticityNew.h similarity index 98% rename from include/material_models/J2PlasticityNew.h rename to include/material_models/small_strain/J2PlasticityNew.h index e62996e..832b3c6 100644 --- a/include/material_models/J2PlasticityNew.h +++ b/include/material_models/small_strain/J2PlasticityNew.h @@ -36,8 +36,8 @@ class J2PlasticityNew : public SmallStrainMechModel { virtual void updateInternalVariables() override { - plasticStrain_t = plasticStrain; - q_t = q; + plasticStrain.swap(plasticStrain_t); + q.swap(q_t); } void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override @@ -108,7 +108,7 @@ class J2PlasticityNew : public SmallStrainMechModel { sigma.block<6, 1>(i, 0) = s; } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { const double Kbar = std::accumulate(bulk_modulus.begin(), bulk_modulus.end(), 0.0) / static_cast(n_mat); const double Gbar = std::accumulate(shear_modulus.begin(), shear_modulus.end(), 0.0) / static_cast(n_mat); diff --git a/include/material_models/LinearElastic.h b/include/material_models/small_strain/LinearElastic.h similarity index 97% rename from include/material_models/LinearElastic.h rename to include/material_models/small_strain/LinearElastic.h index f1798e6..e2fb6ef 100644 --- a/include/material_models/LinearElastic.h +++ b/include/material_models/small_strain/LinearElastic.h @@ -52,7 +52,7 @@ class LinearElasticIsotropic : public SmallStrainMechModel, public LinearModel<3 sigma(i + 5, 0) = buf2 * eps(i + 5, 0); } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { // Return the reference stiffness computed in constructor double lambda_ref = (*std::max_element(lambda.begin(), lambda.end()) + @@ -143,7 +143,7 @@ class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3 sigma.segment<6>(i) = C_mats[mat_index] * eps.segment<6>(i); } - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { // Simple average of all stiffness matrices Matrix avg = Matrix::Zero(); diff --git a/include/material_models/PseudoPlastic.h b/include/material_models/small_strain/PseudoPlastic.h similarity index 99% rename from include/material_models/PseudoPlastic.h rename to include/material_models/small_strain/PseudoPlastic.h index b7218f4..44d54ca 100644 --- a/include/material_models/PseudoPlastic.h +++ b/include/material_models/small_strain/PseudoPlastic.h @@ -40,7 +40,7 @@ class PseudoPlastic : public SmallStrainMechModel { virtual void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override = 0; // Pure virtual method - Matrix get_reference_stiffness() const override + Matrix get_reference_stiffness() override { const double Kbar = std::accumulate(bulk_modulus.begin(), bulk_modulus.end(), 0.0) / static_cast(n_mat); const double Gbar = std::accumulate(shear_modulus.begin(), shear_modulus.end(), 0.0) / static_cast(n_mat); diff --git a/include/material_models/GBDiffusion.h b/include/material_models/thermal/GBDiffusion.h similarity index 99% rename from include/material_models/GBDiffusion.h rename to include/material_models/thermal/GBDiffusion.h index 1345390..8cba815 100644 --- a/include/material_models/GBDiffusion.h +++ b/include/material_models/thermal/GBDiffusion.h @@ -126,7 +126,7 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { phase_stiffness = nullptr; } - Matrix3d get_reference_stiffness() const override + Matrix3d get_reference_stiffness() override { return kappa_average; } diff --git a/include/material_models/LinearThermal.h b/include/material_models/thermal/LinearThermal.h similarity index 97% rename from include/material_models/LinearThermal.h rename to include/material_models/thermal/LinearThermal.h index 9a5c9eb..a427dd9 100644 --- a/include/material_models/LinearThermal.h +++ b/include/material_models/thermal/LinearThermal.h @@ -39,7 +39,7 @@ class LinearThermalIsotropic : public ThermalModel, public LinearModel<1, 3> { sigma(i + 2, 0) = conductivity[mat_index] * eps(i + 2, 0); } - Matrix3d get_reference_stiffness() const override + Matrix3d get_reference_stiffness() override { return kappa_average; } @@ -106,7 +106,7 @@ class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { sigma.segment<3>(i) = K_mats[mat_index] * eps.segment<3>(i); } - Matrix3d get_reference_stiffness() const override + Matrix3d get_reference_stiffness() override { return kappa_average; } diff --git a/include/matmodel.h b/include/matmodel.h index bd3a82d..50ab60c 100644 --- a/include/matmodel.h +++ b/include/matmodel.h @@ -49,7 +49,7 @@ class Matmodel { virtual void updateInternalVariables() {} vector macroscale_loading; - virtual Matrix get_reference_stiffness() const = 0; + virtual Matrix get_reference_stiffness() = 0; virtual ~Matmodel() = default; diff --git a/include/setup.h b/include/setup.h index 05bed1c..b06139f 100644 --- a/include/setup.h +++ b/include/setup.h @@ -2,18 +2,19 @@ #include "solverFP.h" // Thermal models -#include "material_models/LinearThermal.h" -#include "material_models/GBDiffusion.h" +#include "material_models/thermal/LinearThermal.h" +#include "material_models/thermal/GBDiffusion.h" // Small strain mechanical models -#include "material_models/LinearElastic.h" -#include "material_models/PseudoPlastic.h" -#include "material_models/J2Plasticity.h" -#include "material_models/J2PlasticityNew.h" +#include "material_models/small_strain/LinearElastic.h" +#include "material_models/small_strain/PseudoPlastic.h" +#include "material_models/small_strain/J2Plasticity.h" +#include "material_models/small_strain/J2PlasticityNew.h" // Large strain mechanical models -#include "material_models/SaintVenantKirchhoff.h" -#include "material_models/CompressibleNeoHookean.h" +#include "material_models/large_strain/SaintVenantKirchhoff.h" +#include "material_models/large_strain/CompressibleNeoHookean.h" +#include "material_models/large_strain/FiniteStrainJ2Plasticity.h" template Matmodel *createMatmodel(const Reader &reader); @@ -67,6 +68,8 @@ Matmodel<3, 9> *createMatmodel<3, 9>(const Reader &reader) return new SaintVenantKirchhoff(reader); } else if (reader.matmodel == "CompressibleNeoHookean") { return new CompressibleNeoHookean(reader); + } else if (reader.matmodel == "FiniteStrainJ2Plasticity") { + return new FiniteStrainJ2Plasticity(reader); } else { throw std::invalid_argument(reader.matmodel + " is not a valid large strain material model"); } diff --git a/pixi.lock b/pixi.lock index f786964..f052611 100644 --- a/pixi.lock +++ b/pixi.lock @@ -31,17 +31,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.16.1-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aom-3.14.1-pl5321h039972f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/astropy-base-8.0.0-py314hc02f841_0.conda + - conda: 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https://conda.anaconda.org/conda-forge/osx-64/compiler-rt22-22.1.8-h1637cdf_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/eigen-5.0.1-h4ff50a2_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/fftw-3.3.11-mpi_openmpi_h63b4274_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/hdf5-1.14.6-mpi_openmpi_he59b4b8_10.conda - - conda: https://conda.anaconda.org/conda-forge/osx-64/icu-78.3-h25d91c4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-64/icu-78.3-h25d91c4_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/krb5-1.22.2-h3ddfcb2_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/ld64_osx-64-956.6-llvm22_1_h163eae7_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libaec-1.1.5-he7c3a48_0.conda @@ -18903,7 +18944,7 @@ packages: - conda: https://conda.anaconda.org/conda-forge/osx-64/liblzma-5.8.3-hbb4bfdb_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libnghttp2-1.68.1-h70048d4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libpmix-5.0.8-haa30d82_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-64/libpsl-0.22.0-h87879e4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-64/libpsl-0.22.0-ha9fe4b0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libsigtool-0.1.3-hc0f2934_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libssh2-1.11.1-hed3591d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/libxml2-16-2.15.3-h7a90416_0.conda @@ -18920,7 +18961,7 @@ packages: - conda: https://conda.anaconda.org/conda-forge/osx-64/sigtool-codesign-0.1.3-hc0f2934_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/tapi-1600.0.11.8-h8d8e812_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-64/zstd-1.5.7-h3eecb57_6.conda -- conda_source: fans[fa127dc1] @ . +- conda_source: fans[a4a9d120] @ . variants: c_stdlib: sysroot c_stdlib_version: '2.28' @@ -18935,23 +18976,23 @@ packages: - fftw * mpi_openmpi_* build_packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.45.1-default_hfdba357_102.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.45.1-default_h4852527_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.46.1-default_hfdba357_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.46.1-default_h4852527_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clang-22-22.1.8-default_h9692865_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clang-scan-deps-22.1.8-default_h1381bd0_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clang_impl_linux-64-22.1.8-default_h6d37801_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clang_linux-64-22.1-hecd59b2_27.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clangxx_impl_linux-64-22.1.8-default_h393b0be_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/clangxx_linux-64-22.1-h471ff36_27.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cmake-4.3.4-hc85cc9f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cmake-4.4.0-hc85cc9f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/compiler-rt-22.1.8-ha770c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/compiler-rt22-22.1.8-hb700be7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbde042b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.45.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libclang-cpp22.1-22.1.8-default_h6c227bf_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libclang13-22.1.8-default_h9692865_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcompiler-rt-22.1.8-hb700be7_1.conda @@ -18968,7 +19009,7 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h877daf1_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-hd9031aa_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-h49b2146_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.3-h0c1763c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-hcf80075_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_19.conda @@ -18984,9 +19025,9 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.6-habeac84_100_cp314.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-h853b02a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rhash-1.4.6-hb9d3cd8_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h366c992_103.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd70dff1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_6.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.6.17-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt22_linux-64-22.1.8-hffcefe0_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt_linux-64-22.1.8-ha770c72_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-4.18.0-he073ed8_9.conda @@ -18996,12 +19037,12 @@ packages: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.3-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sysroot_linux-64-2.28-h4ee821c_9.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2025c-hc9c84f9_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda host_packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.45.1-default_hfdba357_102.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.45.1-default_h4852527_102.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.46.1-default_hfdba357_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.46.1-default_h4852527_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-5.0.1-hc65338a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-mpi_openmpi_h76e6d66_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_impl_linux-64-15.2.0-he0086c7_19.conda @@ -19009,10 +19050,10 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_impl_linux-64-15.2.0-hda75c37_19.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_linux-64-15.2.0-hcb00b6d_27.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-1.14.6-mpi_openmpi_h8367ee7_10.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbde042b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.45.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-hd0affe5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-hae6b9f4_2.conda @@ -19032,7 +19073,7 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h877daf1_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpmix-5.0.8-h31fc519_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-hd9031aa_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-h49b2146_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsanitizer-15.2.0-h90f66d4_19.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-hcf80075_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_19.conda @@ -19050,10 +19091,10 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/ucc-1.8.0-hcedbda0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ucx-1.20.1-hbe80e26_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_6.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.6.17-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-4.18.0-he073ed8_9.conda - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-64-15.2.0-hcc6f6b0_119.conda - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-64-15.2.0-hd446a21_119.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpi-1.0.1-openmpi.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sysroot_linux-64-2.28-h4ee821c_9.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2025c-hc9c84f9_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda diff --git a/pixi.toml b/pixi.toml index 4efd975..9b9c6a7 100644 --- a/pixi.toml +++ b/pixi.toml @@ -10,7 +10,7 @@ fans = { path = "." } [feature.dashboard.dependencies] python = ">=3.14.6,<3.15" pytest = ">=9.1.1,<10" -pre-commit = ">=4.6.0,<5" +pre-commit = ">=4.6.1,<5" ipykernel = ">=7.3.0,<8" time = ">=1.10,<2" MSUtils = ">=0.1.0,<0.2" @@ -24,7 +24,7 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.3.4,<5" +cmake = ">=4.4.0,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.11,<4", build = "mpi_openmpi_*" } diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index f012038..9eca2b8 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -20,6 +20,7 @@ set(FANS_TEST_CASES PseudoPlastic MixedBCs CompressibleNeoHookean + FiniteStrainJ2Plasticity MixedBCs_LargeStrain ) diff --git a/test/input_files/test_FiniteStrainJ2Plasticity.json b/test/input_files/test_FiniteStrainJ2Plasticity.json new file mode 100644 index 0000000..5d26176 --- /dev/null +++ b/test/input_files/test_FiniteStrainJ2Plasticity.json @@ -0,0 +1,291 @@ +{ + "microstructure": { + "filepath": "microstructures/sphere32.h5", + "datasetname": "/sphere/32x32x32/ms", + "L": [1.0, 1.0, 1.0] + }, + "problem_type": "mechanical", + "strain_type": "large", + "materials": [ + { + "phases": [0, 1], + "matmodel": "FiniteStrainJ2Plasticity", + "material_properties": { + 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0.985329278164293], + [1.035, 0, 0, 0, 0.982946374365981, 0, 0, 0, 0.982946374365981], + [1.04, 0, 0, 0, 0.98058067569092, 0, 0, 0, 0.98058067569092], + [1.045, 0, 0, 0, 0.978231976089037, 0, 0, 0, 0.978231976089037], + [1.05, 0, 0, 0, 0.975900072948533, 0, 0, 0, 0.975900072948533], + [1.055, 0, 0, 0, 0.973584767022471, 0, 0, 0, 0.973584767022471], + [1.06, 0, 0, 0, 0.971285862357264, 0, 0, 0, 0.971285862357264], + [1.065, 0, 0, 0, 0.969003166223018, 0, 0, 0, 0.969003166223018], + [1.07, 0, 0, 0, 0.966736489045664, 0, 0, 0, 0.966736489045664], + [1.075, 0, 0, 0, 0.964485644340824, 0, 0, 0, 0.964485644340824], + [1.08, 0, 0, 0, 0.962250448649376, 0, 0, 0, 0.962250448649376], + [1.085, 0, 0, 0, 0.960030721474639, 0, 0, 0, 0.960030721474639], + [1.09, 0, 0, 0, 0.957826285221151, 0, 0, 0, 0.957826285221151], + [1.095, 0, 0, 0, 0.955636965134993, 0, 0, 0, 0.955636965134993], + [1.1, 0, 0, 0, 0.953462589245592, 0, 0, 0, 0.953462589245592], + [1.105, 0, 0, 0, 0.951302988308988, 0, 0, 0, 0.951302988308988], + [1.11, 0, 0, 0, 0.949157995752499, 0, 0, 0, 0.949157995752499], + [1.115, 0, 0, 0, 0.947027447620757, 0, 0, 0, 0.947027447620757], + [1.12, 0, 0, 0, 0.944911182523068, 0, 0, 0, 0.944911182523068], + [1.125, 0, 0, 0, 0.942809041582063, 0, 0, 0, 0.942809041582063], + [1.13, 0, 0, 0, 0.940720868383597, 0, 0, 0, 0.940720868383597], + [1.135, 0, 0, 0, 0.938646508927864, 0, 0, 0, 0.938646508927864], + [1.14, 0, 0, 0, 0.936585811581694, 0, 0, 0, 0.936585811581694], + [1.145, 0, 0, 0, 0.934538627031996, 0, 0, 0, 0.934538627031996], + [1.15, 0, 0, 0, 0.932504808240314, 0, 0, 0, 0.932504808240314], + [1.155, 0, 0, 0, 0.930484210398471, 0, 0, 0, 0.930484210398471], + [1.16, 0, 0, 0, 0.928476690885259, 0, 0, 0, 0.928476690885259], + [1.165, 0, 0, 0, 0.926482109224159, 0, 0, 0, 0.926482109224159], + [1.17, 0, 0, 0, 0.924500327042049, 0, 0, 0, 0.924500327042049], + [1.175, 0, 0, 0, 0.922531208028885, 0, 0, 0, 0.922531208028885], + [1.18, 0, 0, 0, 0.920574617898324, 0, 0, 0, 0.920574617898324], + [1.185, 0, 0, 0, 0.918630424349251, 0, 0, 0, 0.918630424349251], + [1.19, 0, 0, 0, 0.916698497028211, 0, 0, 0, 0.916698497028211], + [1.195, 0, 0, 0, 0.914778707492696, 0, 0, 0, 0.914778707492696], + [1.2, 0, 0, 0, 0.912870929175277, 0, 0, 0, 0.912870929175277], + [1.205, 0, 0, 0, 0.910975037348554, 0, 0, 0, 0.910975037348554], + [1.21, 0, 0, 0, 0.909090909090909, 0, 0, 0, 0.909090909090909], + [1.215, 0, 0, 0, 0.907218423253029, 0, 0, 0, 0.907218423253029], + [1.22, 0, 0, 0, 0.905357460425185, 0, 0, 0, 0.905357460425185], + [1.225, 0, 0, 0, 0.903507902905251, 0, 0, 0, 0.903507902905251], + [1.23, 0, 0, 0, 0.901669634667432, 0, 0, 0, 0.901669634667432], + [1.235, 0, 0, 0, 0.899842541331695, 0, 0, 0, 0.899842541331695], + [1.24, 0, 0, 0, 0.898026510133874, 0, 0, 0, 0.898026510133874], + [1.245, 0, 0, 0, 0.896221429896441, 0, 0, 0, 0.896221429896441], + [1.25, 0, 0, 0, 0.894427190999916, 0, 0, 0, 0.894427190999916] + ] + ], + "results": [ + "stress_average", + "strain_average", + "absolute_error", + "equivalent_plastic_strain", + "elastic_finger" + ] +} diff --git a/test/pytest/test_finite_strain_j2_plasticity.py b/test/pytest/test_finite_strain_j2_plasticity.py new file mode 100644 index 0000000..2844e3a --- /dev/null +++ b/test/pytest/test_finite_strain_j2_plasticity.py @@ -0,0 +1,157 @@ +import json +import os + +import numpy as np +import pytest +from MSUtils.fans_dashboard.utils import identify_hierarchy, extract_and_organize_data + + +@pytest.fixture +def finite_strain_files(request): + test_dir = os.path.dirname(os.path.abspath(__file__)) + json_path = os.path.join( + test_dir, + "../input_files/test_FiniteStrainJ2Plasticity.json", + ) + if request.config.getoption("--from-pixi"): + h5_path = os.path.join( + test_dir, + "../output/test_FiniteStrainJ2Plasticity.h5", + ) + else: + h5_path = os.path.join( + test_dir, + "../../build/test/test_FiniteStrainJ2Plasticity.h5", + ) + + assert os.path.exists(json_path), f"Required test input not found: {json_path}" + assert os.path.exists(h5_path), f"Required test output not found: {h5_path}" + return json_path, h5_path + + +def _symmetric_tensor_function(tensor, function): + tensor = 0.5 * (tensor + tensor.T) + eigenvalues, eigenvectors = np.linalg.eigh(tensor) + return (eigenvectors * function(eigenvalues)) @ eigenvectors.T + + +def _constitutive_oracle(load_path, bulk, shear, yield_stress, hardening): + """Independent transcription of GooseFFT's finite-strain return map.""" + identity = np.eye(3) + previous_F = identity.copy() + previous_be = identity.copy() + previous_ep = 0.0 + + first_piola = [] + equivalent_plastic_strain = [] + elastic_finger = [] + + for flattened_F in load_path: + F = np.asarray(flattened_F, dtype=float).reshape(3, 3) + F_increment = F @ np.linalg.inv(previous_F) + be_predictor = F_increment @ previous_be @ F_increment.T + log_be_predictor = _symmetric_tensor_function(be_predictor, np.log) + + trace_log_be = np.trace(log_be_predictor) + dev_log_be = log_be_predictor - trace_log_be / 3.0 * identity + tau_predictor = 0.5 * bulk * trace_log_be * identity + shear * dev_log_be + dev_tau = tau_predictor - np.trace(tau_predictor) / 3.0 * identity + equivalent_tau = np.sqrt(1.5 * np.sum(dev_tau * dev_tau)) + yield_function = equivalent_tau - (yield_stress + hardening * previous_ep) + + tau = tau_predictor + log_be = log_be_predictor + ep = previous_ep + tolerance = 1.0e-12 * max(1.0, equivalent_tau, yield_stress + hardening * ep) + if yield_function > tolerance: + flow_direction = 1.5 * dev_tau / equivalent_tau + plastic_increment = yield_function / (hardening + 3.0 * shear) + ep += plastic_increment + tau = tau_predictor - 2.0 * shear * plastic_increment * flow_direction + log_be = log_be_predictor - 2.0 * plastic_increment * flow_direction + + be = _symmetric_tensor_function(log_be, np.exp) + P = tau @ np.linalg.inv(F).T + + first_piola.append(P.reshape(9)) + equivalent_plastic_strain.append(ep) + elastic_finger.append(be.reshape(9)) + previous_F = F + previous_be = be + previous_ep = ep + + return ( + np.asarray(first_piola), + np.asarray(equivalent_plastic_strain), + np.asarray(elastic_finger), + ) + + +def test_finite_strain_response_matches_oracle( + finite_strain_files, +): + json_path, h5_path = finite_strain_files + with open(json_path, encoding="utf-8") as input_file: + input_data = json.load(input_file) + + properties = input_data["materials"][0]["material_properties"] + material_parameters = { + "bulk": properties["bulk_modulus"][0], + "shear": properties["shear_modulus"][0], + "yield_stress": properties["yield_stress"][0], + "hardening": properties["isotropic_hardening_parameter"][0], + } + + load_paths = input_data["macroscale_loading"] + hierarchy = identify_hierarchy(h5_path) + microstructures = list(hierarchy) + load_cases = [f"load{i}" for i in range(len(load_paths))] + results = extract_and_organize_data( + h5_path, + hierarchy, + [ + "strain_average", + "stress_average", + "equivalent_plastic_strain", + "elastic_finger", + ], + microstructures, + load_cases, + [], + ) + + for load_index, load_path in enumerate(load_paths): + expected_stress, expected_ep, expected_be = _constitutive_oracle( + load_path, **material_parameters + ) + load_case = f"load{load_index}" + + for microstructure in microstructures: + actual = results[microstructure][load_case] + actual_ep = actual["equivalent_plastic_strain"][..., 0] + actual_be = actual["elastic_finger"] + + assert np.allclose( + actual["strain_average"], + load_path, + rtol=1.0e-10, + atol=1.0e-12, + ) + assert np.allclose( + actual["stress_average"], + expected_stress, + rtol=1.0e-10, + atol=1.0e-11, + ) + assert np.allclose( + actual_ep, + expected_ep[:, None, None, None], + rtol=1.0e-10, + atol=1.0e-12, + ) + assert np.allclose( + actual_be, + expected_be[:, None, None, None, :], + rtol=1.0e-10, + atol=1.0e-12, + ) diff --git a/test/run_tests.sh b/test/run_tests.sh index 65873b0..72aa02e 100755 --- a/test/run_tests.sh +++ b/test/run_tests.sh @@ -26,6 +26,7 @@ FANS_TEST_CASES=( "PseudoPlastic" "MixedBCs" "CompressibleNeoHookean" + "FiniteStrainJ2Plasticity" "MixedBCs_LargeStrain" ) TOTAL_TESTS=${#FANS_TEST_CASES[@]} From f9b9626e2184718a03efd2b2e31a86d421f994af Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Wed, 29 Jul 2026 23:46:33 +0200 Subject: [PATCH 20/24] Logging based on `spdlog` (#150) --- CHANGELOG.md | 1 + CMakeLists.txt | 3 + README.md | 9 +- cmake/FANSConfig.cmake.in | 1 + docker/Dockerfile | 1 + include/MaterialManager.h | 59 +- include/general.h | 4 +- include/logging.h | 49 + include/solver.h | 60 +- include/solverCG.h | 27 +- include/solverFP.h | 6 +- pixi.lock | 3211 +++++++++++++++++-------------------- pixi.toml | 4 +- pyfans/micro.cpp | 13 +- pyfans/micro.hpp | 3 +- src/main.cpp | 30 +- src/reader.cpp | 68 +- test/README.md | 2 + 18 files changed, 1690 insertions(+), 1861 deletions(-) create mode 100644 include/logging.h diff --git a/CHANGELOG.md b/CHANGELOG.md index 5b0ade1..0fbedbf 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Add configurable logging using `spdlog` [#150](https://github.com/DataAnalyticsEngineering/FANS/pull/150) - Add rate-independent finite-strain J2 plasticity with linear isotropic hardening [#149](https://github.com/DataAnalyticsEngineering/FANS/pull/149) - Added large strain support for pyFANS [#141](https://github.com/DataAnalyticsEngineering/FANS/pull/141) - Bugfix: fixes GBDiffusion post MaterialManager update and adds a test case [#147](https://github.com/DataAnalyticsEngineering/FANS/pull/147) diff --git a/CMakeLists.txt b/CMakeLists.txt index 76523e2..37b41ba 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -108,6 +108,7 @@ if (FANS_LIBRARY_FOR_MICRO_MANAGER) FetchContent_MakeAvailable(pybind11) endif() find_package(nlohmann_json REQUIRED) +find_package(spdlog CONFIG REQUIRED) # ############################################################################## # TARGETS # ############################################################################## @@ -150,6 +151,7 @@ target_include_directories(FANS_FANS PUBLIC $ @@ -123,7 +125,7 @@ We recommend installing the dependencies using [`brew`](https://brew.sh): brew install gnu-time cmake gcc@15 brew install open-mpi --build-from-source --cc=gcc-15 brew install hdf5-mpi --build-from-source --cc=gcc-15 -brew install fftw eigen nlohmann-json +brew install fftw eigen nlohmann-json spdlog # Set environment variables export CC=gcc-15 CXX=g++-15 MPICC=mpicc MPICXX=mpicxx @@ -143,9 +145,10 @@ spack install hdf5+cxx+mpi spack install eigen spack install fftw+mpi spack install nlohmann-json +spack install spdlog # Load dependencies -spack load cmake mpi hdf5 eigen fftw nlohmann-json +spack load cmake mpi hdf5 eigen fftw nlohmann-json spdlog ``` Additionally, optimized FFTW implementations can be used depending on your system's architecture: diff --git a/cmake/FANSConfig.cmake.in b/cmake/FANSConfig.cmake.in index 1bb55c3..4acbf55 100644 --- a/cmake/FANSConfig.cmake.in +++ b/cmake/FANSConfig.cmake.in @@ -20,6 +20,7 @@ endif() find_dependency(Eigen3) find_dependency(MPI) find_dependency(FFTW3 COMPONENTS DOUBLE MPI) +find_dependency(spdlog CONFIG) set(CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH_save}") unset(CMAKE_MODULE_PATH_save) diff --git a/docker/Dockerfile b/docker/Dockerfile index dfc15ee..b553e6e 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -42,6 +42,7 @@ RUN apt-get update -qq && apt-get install -y --no-install-recommends \ libfftw3-dev \ libfftw3-mpi-dev \ nlohmann-json3-dev \ + libspdlog-dev \ # Required for preCICE Micro Manager Python bindings python3-dev \ # Clean up diff --git a/include/MaterialManager.h b/include/MaterialManager.h index ee3f7bc..aa43d78 100644 --- a/include/MaterialManager.h +++ b/include/MaterialManager.h @@ -110,51 +110,24 @@ class MaterialManager { compute_reference_stiffness(reader); // Print detailed information about material configuration for logging - if (reader.world_rank == 0) { - printf("\n# MaterialManager initialized:\n"); - printf("# Number of material models: %zu\n", models.size()); - printf("# Number of phases: %d\n#\n", n_phases); + if (Log::logger().should_log(spdlog::level::info)) { + std::ostringstream message; + message << "\n# MaterialManager initialized:\n" + << "# Number of material models: " << models.size() << '\n' + << "# Number of phases: " << n_phases << "\n#\n"; for (size_t i = 0; i < mats.size(); ++i) { const auto &mg = mats[i]; - printf("# Material Model %zu: %s\n", i + 1, mg["matmodel"].get().c_str()); - - // Print phases - auto phases = mg["phases"].get>(); - printf("# Phases: ["); - for (size_t j = 0; j < phases.size(); ++j) { - printf("%d", phases[j]); - if (j < phases.size() - 1) - printf(", "); - } - printf("]\n"); - - // Print material properties - printf("# Material properties:\n"); - const auto &props = mg["material_properties"]; - for (auto it = props.begin(); it != props.end(); ++it) { - printf("# %s: ", it.key().c_str()); - if (it.value().is_array()) { - printf("["); - for (size_t k = 0; k < it.value().size(); ++k) { - if (it.value()[k].is_number()) { - printf("%.5g", it.value()[k].get()); - } else if (it.value()[k].is_string()) { - printf("\"%s\"", it.value()[k].get().c_str()); - } - if (k < it.value().size() - 1) - printf(", "); - } - printf("]"); - } else if (it.value().is_number()) { - printf("%.5g", it.value().get()); - } else if (it.value().is_string()) { - printf("\"%s\"", it.value().get().c_str()); - } - printf("\n"); - } - printf("#\n"); + message << "# Material Model " << i + 1 << ": " << mg["matmodel"].get() << '\n'; + message << "# Phases: " << mg["phases"].dump() << '\n' + << "# Material properties:\n"; + for (const auto &[name, value] : mg["material_properties"].items()) + message << "# " << name << ": " << value.dump() << '\n'; + message << '#'; + if (i + 1 < mats.size()) + message << '\n'; } + Log::logger().info("{}", message.str()); } } @@ -191,9 +164,7 @@ class MaterialManager { throw std::invalid_argument("reference_material must be symmetric positive definite"); } - if (reader.world_rank == 0) { - cout << "# Using user-defined reference material for fundamental solution." << endl; - } + Log::logger().info("# Using user-defined reference material for fundamental solution."); } else { // Default: simple average of reference stiffness across all material models kapparef_mat = Matrix::Zero(); diff --git a/include/general.h b/include/general.h index 1128e8a..b964ec9 100644 --- a/include/general.h +++ b/include/general.h @@ -11,6 +11,7 @@ #include #include #include +#include #include #include @@ -27,6 +28,7 @@ using namespace nlohmann; #include "H5Cpp.h" +#include "logging.h" #include "reader.h" #include @@ -58,6 +60,4 @@ inline void FANS_free(V *p) } #endif // FANS_MALLOC_H -#define VERBOSITY 0 - // #define EIGEN_RUNTIME_NO_MALLOC diff --git a/include/logging.h b/include/logging.h new file mode 100644 index 0000000..2801dc9 --- /dev/null +++ b/include/logging.h @@ -0,0 +1,49 @@ +#pragma once + +#include +#include +#include + +#include +#include + +namespace Log { + +struct Config { + spdlog::level::level_enum level = spdlog::level::info; +}; + +inline Config parse_options(int argc, char *argv[]) +{ + Config config; + for (int i = 3; i < argc; ++i) { + const std::string option = argv[i]; + if (option != "--log-level") + throw std::invalid_argument("Unknown option '" + option + "'"); + if (++i == argc) + throw std::invalid_argument(option + " requires a value"); + config.level = spdlog::level::from_str(argv[i]); + } + return config; +} + +inline void init(const Config &config) +{ + if (spdlog::get("FANS")) + return; + + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + auto logger = spdlog::stdout_logger_mt("FANS"); + logger->set_pattern(config.level <= spdlog::level::debug + ? "[%Y-%m-%d %H:%M:%S.%e] [%n] [%l] [pid %P] %v" + : "%v"); + logger->set_level(rank == 0 ? config.level : spdlog::level::off); +} + +inline spdlog::logger &logger() +{ + return *spdlog::get("FANS"); +} + +} // namespace Log diff --git a/include/solver.h b/include/solver.h index d425bb0..0c74baa 100644 --- a/include/solver.h +++ b/include/solver.h @@ -60,7 +60,7 @@ class Solver : private MixedBCController { void postprocess(Reader &reader, int load_idx, int time_idx); //!< Computes Strain and stress void convolution(); - double compute_error(RealArray &r); + double compute_error(RealArray &r, const std::string &details = {}); void CreateFFTWPlans(double *in, fftw_complex *transformed, double *out); VectorXd homogenized_strain; @@ -147,9 +147,7 @@ Solver::Solver(Reader &reader, MaterialManager * template void Solver::computeFundamentalSolution() { - if (world_rank == 0) { - printf("\n# Start creating Fundamental Solution(s) \n"); - } + Log::logger().info("# Start creating Fundamental Solution(s) "); clock_t tot_time = clock(); Matrix Ker0 = matmanager->models[0]->Compute_Reference_ElementStiffness(matmanager->kapparef_mat); @@ -201,9 +199,7 @@ void Solver::computeFundamentalSolution() fundamentalSolution /= (double) (n_x * n_y * n_z); tot_time = clock() - tot_time; - if (world_rank == 0) { - printf("# Complete; Time for construction of Fundamental Solution(s): %f seconds\n", double(tot_time) / CLOCKS_PER_SEC); - } + Log::logger().info("# Complete; Time for construction of Fundamental Solution(s): {:.6f} seconds", double(tot_time) / CLOCKS_PER_SEC); } template @@ -291,14 +287,11 @@ void Solver::solve() clock_t tot_time = clock(); internalSolve(); tot_time = clock() - tot_time; - // if( VERBOSITY > 5 ){ - if (world_rank == 0) { - printf("# FFT Time per iteration ....... %2.6f sec\n", iter == 0 ? 0.0 : double(fft_time) / CLOCKS_PER_SEC / iter); - printf("# Total FFT Time ............... %2.6f sec\n", double(fft_time) / CLOCKS_PER_SEC); - printf("# Total Time per iteration ..... %2.6f sec\n", iter == 0 ? 0.0 : double(tot_time) / CLOCKS_PER_SEC / iter); - printf("# Total Time ................... %2.6f sec\n", double(tot_time) / CLOCKS_PER_SEC); - printf("# FFT contribution to total time %2.6f %% \n", 100. * double(fft_time) / double(tot_time)); - } + Log::logger().info("# FFT Time per iteration ....... {:.6f} sec", iter == 0 ? 0.0 : double(fft_time) / CLOCKS_PER_SEC / iter); + Log::logger().info("# Total FFT Time ............... {:.6f} sec", double(fft_time) / CLOCKS_PER_SEC); + Log::logger().info("# Total Time per iteration ..... {:.6f} sec", iter == 0 ? 0.0 : double(tot_time) / CLOCKS_PER_SEC / iter); + Log::logger().info("# Total Time ................... {:.6f} sec", double(tot_time) / CLOCKS_PER_SEC); + Log::logger().info("# FFT contribution to total time {:.6f} %", 100. * double(fft_time) / double(tot_time)); matmanager->update_internal_variables(); } @@ -415,7 +408,7 @@ void Solver::convolution() } template -double Solver::compute_error(RealArray &r) +double Solver::compute_error(RealArray &r, const std::string &details) { double err_local; const std::string &measure = reader.errorParameters["measure"].get(); @@ -436,13 +429,10 @@ double Solver::compute_error(RealArray &r) double err0 = err_all[0]; double err_rel = (err0 == 0.0 ? 0.0 : err / err0); - if (world_rank == 0) { - if (iter == 0) { - printf("Before 1st iteration: %16.8e\n", err0); - } else { - printf("it %3lu .... err %16.8e / %8.4e, ratio: %4.8e, FFT time: %2.6f sec\n", iter, err, err_rel, (iter == 1 || err_all[iter - 1] == 0.0 ? 0.0 : err / err_all[iter - 1]), double(buftime) / CLOCKS_PER_SEC); - } - } + if (iter == 0) + Log::logger().info("Before 1st iteration: {:16.8e}", err0); + else + Log::logger().info("it {:3} .... err {:16.8e} / {:8.4e}, ratio: {:4.8e}, FFT time: {:.6f} sec{}", iter, err, err_rel, iter == 1 || err_all[iter - 1] == 0.0 ? 0.0 : err / err_all[iter - 1], double(buftime) / CLOCKS_PER_SEC, details); const std::string &error_type = reader.errorParameters["type"].get(); if (error_type == "absolute") { @@ -576,15 +566,12 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ } } - if (world_rank == 0) { - printf("# Effective Stress .. ("); - for (int i = 0; i < n_str; ++i) - printf("%+.12f ", stress_average[i]); - printf(") \n"); - printf("# Effective Strain .. ("); - for (int i = 0; i < n_str; ++i) - printf("%+.12f ", strain_average[i]); - printf(") \n\n"); + if (Log::logger().should_log(spdlog::level::info)) { + std::ostringstream output; + output << std::showpos << std::fixed << std::setprecision(12) + << "# Effective Stress .. (" << stress_average.transpose() + << " ) \n# Effective Strain .. (" << strain_average.transpose() << " ) \n"; + Log::logger().info("{}", output.str()); } homogenized_stress = stress_average; homogenized_strain = strain_average; @@ -698,10 +685,11 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ if (find(reader.resultsToWrite.begin(), reader.resultsToWrite.end(), "homogenized_tangent") != reader.resultsToWrite.end()) { homogenized_tangent = get_homogenized_tangent(1e-6); hsize_t dims[2] = {static_cast(n_str), static_cast(n_str)}; - if (world_rank == 0) { - cout << "# Homogenized tangent: " << endl - << setprecision(12) << homogenized_tangent << endl - << endl; + if (Log::logger().should_log(spdlog::level::info)) { + std::ostringstream output; + output << "# Homogenized tangent: \n" + << std::setprecision(12) << homogenized_tangent << '\n'; + Log::logger().info("{}", output.str()); } reader.writeData("homogenized_tangent", load_idx, time_idx, homogenized_tangent.data(), dims, 2); } diff --git a/include/solverCG.h b/include/solverCG.h index 2d07849..45a4091 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -2,6 +2,7 @@ #define SOLVER_CG_H #include "solver.h" +#include template class SolverCG : public Solver { @@ -26,9 +27,9 @@ class SolverCG : public Solver { double alpha_warm{0.1}; bool ls_converged{true}; - void internalSolve(); - void LineSearchSecant(); - double dotProduct(RealArray &a, RealArray &b); + void internalSolve(); + std::string LineSearchSecant(); + double dotProduct(RealArray &a, RealArray &b); protected: using Solver::iter; @@ -62,8 +63,7 @@ double SolverCG::dotProduct(RealArray &a, RealArray &b) template void SolverCG::internalSolve() { - if (this->world_rank == 0) - printf("\n# Start FANS - Conjugate Gradient Solver \n"); + Log::logger().info("# Start FANS - Conjugate Gradient Solver "); bool islinear = this->matmanager->all_linear; alpha_warm = 0.1; @@ -92,6 +92,7 @@ void SolverCG::internalSolve() delta0 = delta; delta = dotProduct(v_r_real, s_real); + std::string details; if (islinear && !this->isMixedBCActive()) { d_real = s_real + fmax(0.0, (delta - deltamid) / delta0) * d_real; Matrix res_e; @@ -106,22 +107,21 @@ void SolverCG::internalSolve() v_r_real -= alpha * rnew_real; v_u_real -= alpha * d_real; } else { - d_real = s_real + (ls_converged ? fmax(0.0, (delta - deltamid) / delta0) : 0.0) * d_real; - LineSearchSecant(); + d_real = s_real + (ls_converged ? fmax(0.0, (delta - deltamid) / delta0) : 0.0) * d_real; + details = LineSearchSecant(); } iter++; - err_rel = this->compute_error(v_r_real); + err_rel = this->compute_error(v_r_real, details); if (iter >= 2 && this->err_all[iter] > this->err_all[iter - 1] && this->err_all[iter - 1] > this->err_all[iter - 2]) ls_converged = false; // Force a CG restart } - if (this->world_rank == 0) - printf("# Complete FANS - Conjugate Gradient Solver \n"); + Log::logger().info("# Complete FANS - Conjugate Gradient Solver "); } template -void SolverCG::LineSearchSecant() +std::string SolverCG::LineSearchSecant() { const int MaxIter = this->reader.ls_max_iter; const double tol = this->reader.ls_tol; @@ -133,7 +133,7 @@ void SolverCG::LineSearchSecant() if (rpd >= 0.0) { ls_converged = false; alpha_warm = 0.1; - return; + return {}; } v_u_real += d_real * alpha_curr; this->updateMixedBC(); @@ -169,8 +169,7 @@ void SolverCG::LineSearchSecant() alpha_warm = 0.1; } - if (this->world_rank == 0) - printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, fabs(r1pd0) > 0.0 ? fabs(r1pd) / fabs(r1pd0) : 0.0); + return fmt::format(" | line search iter {}, alpha {:.6f}, error {:e}", _iter, alpha_curr, fabs(r1pd0) > 0.0 ? fabs(r1pd) / fabs(r1pd0) : 0.0); } template diff --git a/include/solverFP.h b/include/solverFP.h index 67b99a4..458bb6f 100644 --- a/include/solverFP.h +++ b/include/solverFP.h @@ -32,8 +32,7 @@ SolverFP::SolverFP(Reader &reader, MaterialManager void SolverFP::internalSolve() { - if (this->world_rank == 0) - printf("\n# Start FANS - Fixed Point Solver \n"); + Log::logger().info("# Start FANS - Fixed Point Solver "); this->template compute_residual<2>(v_r_real, v_u_real); @@ -50,7 +49,6 @@ void SolverFP::internalSolve() iter++; err_rel = this->compute_error(v_r_real); } - if (this->world_rank == 0) - printf("# Complete FANS - Fixed Point Solver \n"); + Log::logger().info("# Complete FANS - Fixed Point Solver "); } #endif diff --git a/pixi.lock b/pixi.lock index f052611..de8e1af 100644 --- a/pixi.lock +++ b/pixi.lock @@ -39,7 +39,7 @@ environments: - 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- conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-h49b2146_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.3-h0c1763c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-hf670292_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-hf4e2dac_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-hcf80075_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_19.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_0.conda @@ -19022,7 +18839,7 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/ninja-1.13.2-h171cf75_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pkg-config-0.29.2-h4bc722e_1009.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.6-habeac84_100_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.6-habeac84_101_cp314.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-h853b02a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rhash-1.4.6-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd70dff1_3.conda @@ -19031,8 +18848,8 @@ packages: - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt22_linux-64-22.1.8-hffcefe0_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/compiler-rt_linux-64-22.1.8-ha770c72_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-4.18.0-he073ed8_9.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-64-15.2.0-hcc6f6b0_119.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-64-15.2.0-hd446a21_119.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-64-15.2.0-hcc6f6b0_120.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-64-15.2.0-hd446a21_120.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.3-pyhfe8187e_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.3-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda @@ -19045,12 +18862,13 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-5.0.1-hc65338a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-mpi_openmpi_h76e6d66_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_impl_linux-64-15.2.0-he0086c7_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_linux-64-15.2.0-h7be306e_27.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_impl_linux-64-15.2.0-hda75c37_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_linux-64-15.2.0-hcb00b6d_27.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-hff5e90c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_impl_linux-64-15.2.0-h8ddf172_20.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gcc_linux-64-15.2.0-h7be306e_28.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_impl_linux-64-15.2.0-he8f701c_20.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gxx_linux-64-15.2.0-h71fc77c_28.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-1.14.6-mpi_openmpi_h8367ee7_10.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h33c6efd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-h54a6638_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbde042b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda @@ -19062,21 +18880,21 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfabric-2.6.0-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfabric1-2.6.0-h6b3ec72_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.2.0-he0feb66_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-15.2.0-h69a702a_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-15.2.0-h69a702a_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-15.2.0-h68bc16d_19.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.2.0-he0feb66_19.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h3b78370_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h877daf1_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpmix-5.0.8-h31fc519_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-h49b2146_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libsanitizer-15.2.0-h90f66d4_19.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.22.0-hf670292_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsanitizer-15.2.0-h984fb3e_20.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-hcf80075_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_19.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_0.conda @@ -19088,13 +18906,14 @@ packages: - conda: https://conda.anaconda.org/conda-forge/linux-64/openmpi-mpicxx-5.0.10-h1bef07c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.0-h192683f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/spdlog-1.17.0-hab81395_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ucc-1.8.0-hcedbda0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ucx-1.20.1-hbe80e26_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_6.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-64-4.18.0-he073ed8_9.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-64-15.2.0-hcc6f6b0_119.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-64-15.2.0-hd446a21_119.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-64-15.2.0-hcc6f6b0_120.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-64-15.2.0-hd446a21_120.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpi-1.0.1-openmpi.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sysroot_linux-64-2.28-h4ee821c_9.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda diff --git a/pixi.toml b/pixi.toml index 9b9c6a7..36f70b4 100644 --- a/pixi.toml +++ b/pixi.toml @@ -24,12 +24,13 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.4.0,<5" +cmake = ">=4.4.1,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.11,<4", build = "mpi_openmpi_*" } eigen = ">=5.0.1,<6" nlohmann_json = ">=3.12.0,<4" +spdlog = ">=1.17.0,<2" time = ">=1.10,<2" [tasks] @@ -75,3 +76,4 @@ fftw = { version = "*", build = "mpi_openmpi_*" } openmpi-mpicxx = "*" eigen = "*" nlohmann_json = "*" +spdlog = "*" diff --git a/pyfans/micro.cpp b/pyfans/micro.cpp index 029d9d6..0a1c40f 100644 --- a/pyfans/micro.cpp +++ b/pyfans/micro.cpp @@ -9,7 +9,8 @@ PyFANSConfig load_config(const std::string &file_path) { - PyFANSConfig config{}; + PyFANSConfig config{}; + const PyFANSConfig defaults = config; try { ifstream i(file_path); @@ -18,10 +19,12 @@ PyFANSConfig load_config(const std::string &file_path) if (j.contains("no_mpi") && j["no_mpi"].get()) config.disable_mpi = true; - // ... more entries + if (j.contains("log-level")) + config.logging.level = spdlog::level::from_str(j.at("log-level").get()); } catch (const std::exception &e) { - printf("ERROR trying to read config file '%s' for pyFANS: %s\n", file_path.c_str(), e.what()); - printf("Falling back to default values.\n"); + fprintf(stderr, "ERROR trying to read config file '%s' for pyFANS: %s\n", file_path.c_str(), e.what()); + fprintf(stderr, "Falling back to default values.\n"); + return defaults; } return config; @@ -42,6 +45,8 @@ MicroSimulation::MicroSimulation(int sim_id, bool late_init, const std::string & MPI_Comm_rank(reader.communicator, &reader.world_rank); MPI_Comm_size(reader.communicator, &reader.world_size); + Log::init(config.logging); + if (not late_init || sim_id >= 0) { // Input file name is hardcoded. TODO: Make it configurable reader.ReadInputFile(input_file); diff --git a/pyfans/micro.hpp b/pyfans/micro.hpp index d0d8373..668c735 100644 --- a/pyfans/micro.hpp +++ b/pyfans/micro.hpp @@ -41,5 +41,6 @@ class MicroSimulation { }; struct PyFANSConfig { - bool disable_mpi = false; + bool disable_mpi = false; + Log::Config logging; }; diff --git a/src/main.cpp b/src/main.cpp index 4832fc6..7521335 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -15,17 +15,13 @@ void runSolver(Reader &reader, char input_fn[]) MaterialManager *matmanager = createMaterialManager(reader); Solver *solver = createSolver(reader, matmanager); - if (reader.world_rank == 0) { - printf("\n╔════════════════════════════════════════════════════════════ Load case %zu/%zu: %zu time steps ════════════════════════════════════════════════════════════╗\n", - load_path_idx + 1, reader.load_cases.size(), reader.load_cases[load_path_idx].n_steps); - } + Log::logger().info("\n╔════════════════════════════════════════════════════════════ Load case {}/{}: {} time steps ════════════════════════════════════════════════════════════╗", + load_path_idx + 1, reader.load_cases.size(), reader.load_cases[load_path_idx].n_steps); for (size_t time_step_idx = 0; time_step_idx < reader.load_cases[load_path_idx].n_steps; ++time_step_idx) { - if (reader.world_rank == 0) { - printf("║ ▶ Time step %zu/%zu (load case %zu/%zu) ◀ \n", - time_step_idx + 1, reader.load_cases[load_path_idx].n_steps, - load_path_idx + 1, reader.load_cases.size()); - } + Log::logger().info("║ ▶ Time step {}/{} (load case {}/{}) ◀ ", + time_step_idx + 1, reader.load_cases[load_path_idx].n_steps, + load_path_idx + 1, reader.load_cases.size()); if (reader.load_cases[load_path_idx].mixed) { solver->enableMixedBC(reader.load_cases[load_path_idx].mbc, time_step_idx); } else { @@ -39,25 +35,27 @@ void runSolver(Reader &reader, char input_fn[]) } delete solver; delete matmanager; - if (reader.world_rank == 0) { - printf("╚══════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════╝\n"); - } + Log::logger().info("╚══════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════════╝"); } } int main(int argc, char *argv[]) { + MPI_Init(NULL, NULL); + Log::init(Log::parse_options(argc, argv)); + if (argc > 1 && string(argv[1]) == "--version") { - cout << "FANS version " << PROJECT_VERSION << endl; + Log::logger().info("FANS version {}", PROJECT_VERSION); + MPI_Finalize(); return 0; } - if (argc != 3) { - fprintf(stderr, "USAGE: %s [input file basename] [output file basename]\n", argv[0]); + if (argc < 3) { + Log::logger().error("USAGE: {} [input file] [output file] [--log-level LEVEL]", argv[0]); + MPI_Finalize(); return 10; } - MPI_Init(NULL, NULL); fftw_mpi_init(); Reader reader{MPI_COMM_WORLD}; diff --git a/src/reader.cpp b/src/reader.cpp index 143c8c4..7168f7c 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -42,10 +42,8 @@ void Reader::ComputeVolumeFractions() // Calculate total number of materials n_mat = global_max - global_min + 1; - if (world_rank == 0) { - printf("# Number of materials: %i (from %u to %u)\n", n_mat, global_min, global_max); - printf("# Volume fractions\n"); - } + Log::logger().info("# Number of materials: {} (from {} to {})", n_mat, global_min, global_max); + Log::logger().info("# Volume fractions"); // Using dynamic allocation for arrays since we don't know size at compile time std::vector vol_frac(n_mat, 0); @@ -61,9 +59,7 @@ void Reader::ComputeVolumeFractions() long vf; MPI_Allreduce(&(vol_frac[i]), &vf, 1, MPI_LONG, MPI_SUM, communicator); v_frac[i] = double(vf) / double(dims[0] * dims[1] * dims[2]); - if (world_rank == 0) - printf("# material %4u vol. frac. %10.4f%% \n", - static_cast(i) + global_min, 100. * v_frac[i]); + Log::logger().info("# material {:4} vol. frac. {:10.4f}% ", static_cast(i) + global_min, 100. * v_frac[i]); } } @@ -165,21 +161,16 @@ void Reader ::ReadInputFile(const std::string &input_fn) load_cases.push_back(std::move(lc)); } - if (world_rank == 0) { - printf("# microstructure file name: \t '%s'\n", ms_filename); - printf("# microstructure dataset name: \t '%s'\n", ms_datasetname); - printf("# strain type: \t %s\n", strain_type.c_str()); - printf("# problem type: \t %s\n", problemType.c_str()); - printf("# FE type: \t %s\n", FE_type.c_str()); - printf( - "# FANS error measure: \t %s %s error \n", - errorParameters["type"].get().c_str(), - errorParameters["measure"].get().c_str()); - printf("# FANS Tolerance: \t %10.5e\n", errorParameters["tolerance"].get()); - printf("# Max iterations: \t %6i\n", n_it); - } + Log::logger().info("# microstructure file name: \t '{}'", ms_filename); + Log::logger().info("# microstructure dataset name: \t '{}'", ms_datasetname); + Log::logger().info("# strain type: \t {}", strain_type); + Log::logger().info("# problem type: \t {}", problemType); + Log::logger().info("# FE type: \t {}", FE_type); + Log::logger().info("# FANS error measure: \t {} {} error ", errorParameters["type"].get(), errorParameters["measure"].get()); + Log::logger().info("# FANS Tolerance: \t {:10.5e}", errorParameters["tolerance"].get()); + Log::logger().info("# Max iterations: \t {:6}", n_it); } catch (const std::exception &e) { - fprintf(stderr, "ERROR trying to read input file '%s' for FANS: %s\n", input_fn.c_str(), e.what()); + Log::logger().error("ERROR trying to read input file '{}' for FANS: {}", input_fn, e.what()); exit(10); } } @@ -269,13 +260,10 @@ void Reader ::ReadMS(int hm) H5Aclose(attr_id); H5Tclose(attr_type); } - if (world_rank == 0) { - if (is_zyx) { - printf("# Using Z-Y-X dimension ordering for the microstructure data\n"); - } else { - printf("# Using X-Y-Z dimension ordering for the microstructure data\n"); - } - } + if (is_zyx) + Log::logger().info("# Using Z-Y-X dimension ordering for the microstructure data"); + else + Log::logger().info("# Using X-Y-Z dimension ordering for the microstructure data"); dims.resize(3); if (is_zyx) { /* file layout Z Y X -> logical X Y Z */ @@ -293,18 +281,18 @@ void Reader ::ReadMS(int hm) l_e[1] = L[1] / double(dims[1]); l_e[2] = L[2] / double(dims[2]); - if (world_rank == 0) { - printf("# grid size set to [%i x %i x %i] --> %i voxels \nMicrostructure length: [%3.6f x %3.6f x %3.6f]\n", dims[0], dims[1], dims[2], dims[0] * dims[1] * dims[2], L[0], L[1], L[2]); - if (dims[0] % 2 != 0) - fprintf(stderr, "[ FANS3D_Grid ] WARNING: n_x is not a multiple of 2\n"); - if (dims[1] % 2 != 0) - fprintf(stderr, "[ FANS3D_Grid ] WARNING: n_y is not a multiple of 2\n"); - if (dims[2] % 2 != 0) - fprintf(stderr, "[ FANS3D_Grid ] WARNING: n_z is not a multiple of 2\n"); - if (dims[0] / 4 < world_size) - throw std::runtime_error("[ FANS3D_Grid ] ERROR: Please decrease the number of processes or increase the grid size to ensure that each process has at least 4 boxels in the x direction."); - printf("Voxel length: [%1.8f, %1.8f, %1.8f]\n", l_e[0], l_e[1], l_e[2]); - } + Log::logger().info("# Grid size set to [{} x {} x {}] --> {} voxels", dims[0], dims[1], dims[2], dims[0] * dims[1] * dims[2]); + Log::logger().info("# Microstructure length: [{:3.6f} x {:3.6f} x {:3.6f}]", L[0], L[1], L[2]); + Log::logger().info("# Voxel length: [{:.8f}, {:.8f}, {:.8f}]", l_e[0], l_e[1], l_e[2]); + + if (dims[0] % 2 != 0) + Log::logger().warn("[ FANS3D_Grid ] WARNING: n_x is not a multiple of 2"); + if (dims[1] % 2 != 0) + Log::logger().warn("[ FANS3D_Grid ] WARNING: n_y is not a multiple of 2"); + if (dims[2] % 2 != 0) + Log::logger().warn("[ FANS3D_Grid ] WARNING: n_z is not a multiple of 2"); + if (dims[0] / 4 < world_size) + throw std::runtime_error("[ FANS3D_Grid ] ERROR: Please decrease the number of processes or increase the grid size to ensure that each process has at least 4 boxels in the x direction."); const ptrdiff_t n[3] = {dims[0], dims[1], dims[2] / 2 + 1}; ptrdiff_t block0 = FFTW_MPI_DEFAULT_BLOCK; diff --git a/test/README.md b/test/README.md index 4c60a33..8799f91 100644 --- a/test/README.md +++ b/test/README.md @@ -54,6 +54,8 @@ Each test case has corresponding input JSON files in the `input_files/` director mpiexec -n 2 ./FANS input_files/test_LinearElastic.json test_results.h5 ``` +Set rank-0 logging with `--log-level {trace, debug, info, warn, error, critical, off}` (default: `info`). + To quickly visualize the test results, and accompanying XDMF for the HDF5 output can be generated which can be directly opened in ParaView for 3D visualization and analysis: ```bash From e90388f6b43bb67e5ead1dc157072ec2630429a0 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sat, 1 Aug 2026 12:00:18 +0200 Subject: [PATCH 21/24] bump MSUtils version --- FANS_Dashboard/FANS_Dashboard.ipynb | 12 +- include/solver.h | 2 +- pixi.lock | 1468 +++++++++++++-------------- pixi.toml | 4 +- 4 files changed, 733 insertions(+), 753 deletions(-) diff --git a/FANS_Dashboard/FANS_Dashboard.ipynb b/FANS_Dashboard/FANS_Dashboard.ipynb index 18e4471..d96e1aa 100644 --- a/FANS_Dashboard/FANS_Dashboard.ipynb +++ b/FANS_Dashboard/FANS_Dashboard.ipynb @@ -219,8 +219,7 @@ "fig = plot_subplots(strain_average, stress_average, labels_x=['Strain']*6, labels_y=['Stress']*6, \n", " subplot_titles=['component - 11', 'component - 22', 'component - 33', 'component - 12', 'component - 13', 'component - 23'], \n", " title='Stress average vs strain average', \n", - " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)\n", - "fig.show()" + " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)" ] }, { @@ -233,8 +232,7 @@ "fig = plot_subplots(strain_average, stress_average_deviatoric, labels_x=['Strain']*6, labels_y=['Stress_dev']*6,\n", " subplot_titles=['component - 11', 'component - 22', 'component - 33', 'component - 12', 'component - 13', 'component - 23'],\n", " title='Deviatoric stress average vs strain average',\n", - " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)\n", - "fig.show()" + " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)" ] }, { @@ -248,8 +246,7 @@ "fig = plot_subplots(time_broadcasted, stress_average_deviatoric, labels_x=['Time']*6, labels_y=['Stress_dev']*6,\n", " subplot_titles=['component - 11', 'component - 22', 'component - 33', 'component - 12', 'component - 13', 'component - 23'],\n", " title='Deviatoric stress average vs time',\n", - " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)\n", - "fig.show()" + " nrows=2, ncols=3, linewidth=1, markersize=4, linecolor=[\"blue\"]*6, markercolor=[\"blue\"]*6, fontsize=16)" ] }, { @@ -262,8 +259,7 @@ " np.column_stack((stress_average[:, 0], stress_average_deviatoric[:, 0])), \n", " labels_x=['Strain_11']*2, labels_y=['Stress_11', 'Stress_dev_11'],\n", " subplot_titles=['Stress_11 vs Strain_11', 'Stress_dev_11 vs Strain_11'],\n", - " nrows=1, ncols=2, linewidth=1, markersize=4, linecolor=[\"blue\"]*2, markercolor=[\"blue\"]*2, fontsize=16)\n", - "fig.show()" + " nrows=1, ncols=2, linewidth=1, markersize=4, linecolor=[\"blue\"]*2, markercolor=[\"blue\"]*2, fontsize=16)" ] }, { diff --git a/include/solver.h b/include/solver.h index 0c74baa..5d2fc30 100644 --- a/include/solver.h +++ b/include/solver.h @@ -568,7 +568,7 @@ void Solver::postprocess(Reader &reader, int load_idx, int time_ if (Log::logger().should_log(spdlog::level::info)) { std::ostringstream output; - output << std::showpos << std::fixed << std::setprecision(12) + output << std::showpos << std::scientific << std::setprecision(12) << "# Effective Stress .. (" << stress_average.transpose() << " ) \n# Effective Strain .. (" << strain_average.transpose() << " ) \n"; Log::logger().info("{}", output.str()); diff --git a/pixi.lock b/pixi.lock index de8e1af..08ef9bb 100644 --- a/pixi.lock +++ b/pixi.lock @@ -44,7 +44,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.0-py314h4a8dc5f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cftime-1.6.5-py314hc02f841_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/charls-2.4.4-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cli11-2.6.2-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cli11-2.7.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py314h97ea11e_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/dav1d-1.2.1-hd590300_0.conda @@ -87,7 +87,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-8_h0358290_openblas.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcups-2.3.3-h7a8fb5f_6.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-hae6b9f4_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-heca4667_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-h17f619e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdrm-2.4.127-hb03c661_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h7949ede_0.conda @@ -98,18 +98,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.5.2-h3435931_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h73754d4_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_0.conda - 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conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.6-py314hd8ed1ab_101.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cyclopts-4.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/decorator-5.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/distlib-0.4.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/docstring_parser-0.18.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 @@ -278,7 +277,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.0-h71f4f89_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.15.0-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.0-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda @@ -293,7 +292,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/meshio-5.3.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/msutils-0.1.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/msutils-0.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/multidict-6.7.1-pyh62beb40_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.24.0-pyhcf101f3_0.conda @@ -337,13 +336,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tifffile-2026.7.14-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - 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conda: https://conda.anaconda.org/conda-forge/noarch/kernel-headers_linux-aarch64-4.18.0-h05a177a_9.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libgcc-devel_linux-aarch64-16.1.0-hd673532_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/libstdcxx-devel_linux-aarch64-16.1.0-h2445e1f_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpi-1.0.1-openmpi.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sysroot_linux-aarch64-2.28-h585391f_9.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda diff --git a/pixi.toml b/pixi.toml index 36f70b4..4058279 100644 --- a/pixi.toml +++ b/pixi.toml @@ -13,7 +13,7 @@ pytest = ">=9.1.1,<10" pre-commit = ">=4.6.1,<5" ipykernel = ">=7.3.0,<8" time = ">=1.10,<2" -MSUtils = ">=0.1.0,<0.2" +MSUtils = ">=0.1.2,<0.2" [feature.dashboard.tasks] pytest = "pytest -v -s" @@ -24,7 +24,7 @@ args = ["file", { arg = "extra", default = "" }] cmd = "cd \"$INIT_CWD\" && python -m MSUtils.general.h52xdmf {{ extra }} {{ file }}" [feature.dev.dependencies] -cmake = ">=4.4.1,<5" +cmake = ">=4.4.2,<5" openmpi-mpicxx = ">=5.0.10,<6" hdf5 = { version = ">=2.1.0,<3", build = "mpi_openmpi_*" } fftw = { version = ">=3.3.11,<4", build = "mpi_openmpi_*" } From 9b1beff309dff75014629981ecfd0e3f740548f2 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sat, 1 Aug 2026 15:42:18 +0200 Subject: [PATCH 22/24] catch ill defined json inputs in matmanager --- include/MaterialManager.h | 4 ++-- src/reader.cpp | 3 +++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/include/MaterialManager.h b/include/MaterialManager.h index aa43d78..a86d445 100644 --- a/include/MaterialManager.h +++ b/include/MaterialManager.h @@ -78,8 +78,8 @@ class MaterialManager { } n_phases = max_phase + 1; - if (n_phases == 0) - throw std::runtime_error("MaterialManager: No phases defined"); + if (n_phases != reader.n_mat) + throw std::runtime_error("MaterialManager: Material phases do not match the microstructure"); phase_to_info = new MaterialInfo[n_phases](); diff --git a/src/reader.cpp b/src/reader.cpp index 7168f7c..15a4d71 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -39,6 +39,9 @@ void Reader::ComputeVolumeFractions() MPI_Allreduce(&local_max, &global_max, 1, MPI_UNSIGNED_SHORT, MPI_MAX, communicator); MPI_Allreduce(&local_min, &global_min, 1, MPI_UNSIGNED_SHORT, MPI_MIN, communicator); + if (global_min != 0) + throw std::invalid_argument("Microstructure phase IDs must start at 0"); + // Calculate total number of materials n_mat = global_max - global_min + 1; From 3e8934809bacb6784e1308ceab8f0552411630d2 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sun, 2 Aug 2026 12:01:14 +0200 Subject: [PATCH 23/24] add publications --- README.md | 1 + docs/PUBLICATIONS.md | 27 +++++++++++++++++++++++++++ 2 files changed, 28 insertions(+) create mode 100644 docs/PUBLICATIONS.md diff --git a/README.md b/README.md index ca3ce53..d5aecf6 100644 --- a/README.md +++ b/README.md @@ -25,6 +25,7 @@ Fourier-Accelerated Nodal Solver (FANS) is an FFT-based homogenization solver fo - [Installing dependencies](#installing-dependencies) - [Building FANS](#building-fans) - [Python environment for the FANS dashboard](#python-environment-for-the-fans-dashboard) +- [Publications using FANS](docs/PUBLICATIONS.md) - [Input file format](#input-file-format) - [Microstructure definition](#microstructure-definition) - [Problem type and material model](#problem-type-and-material-model) diff --git a/docs/PUBLICATIONS.md b/docs/PUBLICATIONS.md new file mode 100644 index 0000000..e2b8665 --- /dev/null +++ b/docs/PUBLICATIONS.md @@ -0,0 +1,27 @@ +# Publications using FANS + +The following studies used FANS extensively as a primary data-generation tool. + +## 2026 + +- Sanath Keshav and Felix Fritzen. **Robust Inverse Material Design With Physical Guarantees Using the Voigt–Reuss Net.** *International Journal for Numerical Methods in Engineering*, 127(7), 2026. ([10.1002/nme.70296](https://doi.org/10.1002/nme.70296)) +- Yongliang Ou, Lena Scholz, Sanath Keshav, Yuji Ikeda, Marvin Kraft, Sergiy V. Divinski, Rafael Gómez-Bombarelli, Wolfgang Zeier, Felix Fritzen, and Blazej Grabowski. **Non-Arrhenius Li-ion transport and grain-size effects in argyrodite solid electrolytes.** Preprint, 2026. ([10.21203/rs.3.rs-7913719/v1](https://doi.org/10.21203/rs.3.rs-7913719/v1)) + +## 2025 + +- Alexandra Otto, Max Rosenkranz, Karl A. Kalina, and Markus Kästner. **Data-Driven Inverse Design of Spinodoid Architected Materials.** *GAMM-Mitteilungen*, 48(4), 2025. ([10.1002/gamm.70008](https://doi.org/10.1002/gamm.70008)) +- Max Rosenkranz, Markus Kästner, and Ivo F. Sbalzarini. **Data-Efficient Inverse Design of Spinodoid Metamaterials.** *Integrating Materials and Manufacturing Innovation*, 14(4), 695–713, 2025. ([10.1007/s40192-025-00426-1](https://doi.org/10.1007/s40192-025-00426-1)) +- Sanath Keshav, Julius Herb, and Felix Fritzen. **Spectral Normalization and Voigt–Reuss Net: A universal approach to microstructure-property forecasting with physical guarantees.** *GAMM-Mitteilungen*, 48(3), 2025. ([10.1002/gamm.70005](https://doi.org/10.1002/gamm.70005)) +- Felix Fritzen, Julius Herb, and Shadi Sharba. **Thermo-plastic Nonuniform Transformation Field Analysis for eigenstress analysis of materials undergoing laser melt injection.** *Computer Methods in Applied Mechanics and Engineering*, 433, 117487, 2025. ([10.1016/j.cma.2024.117487](https://doi.org/10.1016/j.cma.2024.117487)) + +## 2024 + +- Julian Lißner and Felix Fritzen. **Microstructure homogenization: human vs machine.** *Advanced Modeling and Simulation in Engineering Sciences*, 11(1), 2024. ([10.1186/s40323-024-00275-1](https://doi.org/10.1186/s40323-024-00275-1)) + +## 2023 + +- Shadi Sharba, Julius Herb, and Felix Fritzen. **Reduced order homogenization of thermoelastic materials with strong temperature dependence and comparison to a machine-learned model.** *Archive of Applied Mechanics*, 93(7), 2855–2876, 2023. ([10.1007/s00419-023-02411-6](https://doi.org/10.1007/s00419-023-02411-6)) + +## 2022 + +- Sanath Keshav, Felix Fritzen, and Matthias Kabel. **FFT-based homogenization at finite strains using composite boxels (ComBo).** *Computational Mechanics*, 71(1), 191–212, 2022. ([10.1007/s00466-022-02232-4](https://doi.org/10.1007/s00466-022-02232-4)) From aa6bff3917b23d827ae610fa9286fbf8b1eabaf2 Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Sun, 2 Aug 2026 14:22:21 +0200 Subject: [PATCH 24/24] bump version --- CHANGELOG.md | 2 +- CMakeLists.txt | 2 +- pixi.lock | 395 ++++++++++++++++++++++++------------------------- pixi.toml | 2 +- 4 files changed, 200 insertions(+), 201 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0fbedbf..be36dcd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # FANS Changelog -## latest +## v0.7.0 - Add configurable logging using `spdlog` [#150](https://github.com/DataAnalyticsEngineering/FANS/pull/150) - Add rate-independent finite-strain J2 plasticity with linear isotropic hardening [#149](https://github.com/DataAnalyticsEngineering/FANS/pull/149) diff --git a/CMakeLists.txt b/CMakeLists.txt index 37b41ba..3e102a8 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,7 +5,7 @@ cmake_minimum_required(VERSION 3.21) # ############################################################################## project(FANS - 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