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Pull requests: deepmodeling/dpti

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Pull requests list

Make the Airflow example portable
#170 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Make check_oh_consist a proper CLI
#169 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Assert expected HTI systematic errors
#168 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Validate complete blocks in block_avg
#167 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Preserve unlabeled POSCAR coordinates
#166 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Parse orthogonal LAMMPS dump boxes
#165 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Declare conda runtime dependencies
#164 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Guard AiiDA workflow execution
#163 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Poll transient GDI sub-DAG states
#162 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Define unknown remote job status
#161 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Apply default remote resources when omitted
#160 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Fix package imports in relax module
#159 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Fix Einstein CLI JSON input handling
#158 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Support list-valued Einstein spring constants
#157 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Fix short Simpson HTI error ordering
#156 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Honor HTI integration scheme selection
#155 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Fix water HTI MBAR bond-angle scaling
#154 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Fix NVT TI generation without pressure
#153 opened Aug 23, 2026 by njzjz-bot Contributor Loading…
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Add soft-LJ parameter fitting CLI
#152 opened Aug 21, 2026 by Yi-FanLi Collaborator • Draft
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Preserve model backend suffix in generated tasks
#120 opened Jun 19, 2026 by njzjz Member Loading…
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ci: use OIDC for codecov-action
#97 opened Jan 24, 2026 by njzjz-bot Contributor Loading…
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Refactor string formatting to f-strings in ti.py
#96 opened Dec 11, 2025 by thangckt Loading…
10
Bump actions/checkout from 4 to 6 dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#94 opened Nov 24, 2025 by dependabot Bot Loading…
Bump actions/setup-python from 5 to 6 dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#93 opened Sep 8, 2025 by dependabot Bot Loading…
And example CLI command and fix small bugs
#91 opened Jun 11, 2025 by felix5572 Contributor Loading…
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