misc functionalities

news/misc_functionalities.rst

@@ -0,0 +1,25 @@
+**Added:**
+
+* Add generator parallelism.
+* Add soft bounds.
+* add a tool to download cif file from database.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

requirements/conda.txt

@@ -8,3 +8,5 @@ diffpy.srreal
 diffpy.structure
 networkx
 mcp[cli]
+mp-api
+pymatgen

src/diffpy/apps/refinebase/parametric_model.py

@@ -4,6 +4,7 @@
 from pathlib import Path
 
 import networkx as nx
+import numpy
 from pyobjcryst import loadCrystal
 
 from diffpy.srfit.fitbase import FitContribution
@@ -245,7 +246,14 @@ def evaluate(self):
 class ParametricModelPDF(ParametricModel):
     # NOTE: qmin, qmax, stype(scattering type) are meta handled
     #   throughout the loaded profile in the refinement session
-    def __init__(self, name, structure, spacegroup_symbol="P1", finite=False):
+    def __init__(
+        self,
+        name,
+        structure,
+        spacegroup_symbol="P1",
+        finite=False,
+        run_parallel=True,
+    ):
         """
         Create a ParametricModelPDF instance from a structure object.
 
@@ -269,6 +277,25 @@ def __init__(self, name, structure, spacegroup_symbol="P1", finite=False):
         self.space_group_symbol = spacegroup_symbol
         self.sgpar_names = []
         self._rebuild_graph()
+        if run_parallel:
+            try:
+                import multiprocessing
+                from multiprocessing import Pool
+
+                import psutil
+            except ImportError:
+                print(
+                    "\nYou don't appear to have the "
+                    "necessary packages for parallelization"
+                )
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = numpy.floor(
+                (100 - cpu_percent) / (100.0 / syst_cores)
+            )
+            ncpu = int(numpy.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            self.calc_obj.parallel(ncpu=ncpu, mapfunc=pool.map)
 
     def _hide_dependent_parameters(self, use_uiso=True):
         if use_uiso:
@@ -545,7 +572,11 @@ def residual(self):
 
 
 def create_pdf_model_from_file(
-    name, structure_file_path, library="Diffpy", finite=False
+    name,
+    structure_file_path,
+    library="Diffpy",
+    finite=False,
+    run_parallel=True,
 ):
     """Create a ParametricModelPDF by parsing a structure file."""
     stru_parser = get_parser("auto")
@@ -557,16 +588,21 @@ def create_pdf_model_from_file(
     ) or library == "ObjCryst":
         structure = loadCrystal(structure_file_path)
     return ParametricModelPDF(
-        name, structure, spacegroup_symbol=spacegroup_symbol, finite=finite
+        name,
+        structure,
+        spacegroup_symbol=spacegroup_symbol,
+        finite=finite,
+        run_parallel=run_parallel,
     )
 
 
-def create_pdf_model_from_model(name, from_model):
+def create_pdf_model_from_model(name, from_model, run_parallel=True):
     """Create a ParametricModelPDF sharing the phase of from_model."""
     return ParametricModelPDF(
         name,
         from_model.calc_obj.phase,
         spacegroup_symbol=from_model.space_group_symbol,
+        run_parallel=run_parallel,
     )
 
 
@@ -577,6 +613,7 @@ def create_pdf_model_from_code(
     global_namespace={},
     local_structure_name="structure",
     finite=False,
+    run_parallel=True,
 ):
     """Create a ParametricModelPDF by executing code that builds a structure.
 
@@ -618,5 +655,9 @@ def create_pdf_model_from_code(
             )
 
     return ParametricModelPDF(
-        name, structure, spacegroup_symbol=spacegroup_symbol, finite=finite
+        name,
+        structure,
+        spacegroup_symbol=spacegroup_symbol,
+        finite=finite,
+        run_parallel=run_parallel,
     )

src/diffpy/apps/refinebase/refinement_server.py

@@ -11,6 +11,7 @@
 from mcp.server.mcpserver.exceptions import ToolError
 
 from diffpy.apps.refinebase.refinement_session import RefinementSession
+from diffpy.apps.refinebase.util import download_mp_cifs
 
 session = RefinementSession()
 mcp = MCPServer("diffpy.apps")
@@ -56,6 +57,26 @@ async def refinement_playbook():
         return f.read()
 
 
+@mcp.tool()
+@tool_errors
+async def download_mp_cifs_tool(
+    query: Annotated[str, "Query for the Materials Project structures"],
+    start_index: Annotated[int, "Start index of the structures to download"],
+    end_index: Annotated[int, "End index of the structures to download"],
+    output_dir: Annotated[str, "Directory to save the CIF files"] = "mp_cifs",
+    api_key: Annotated[str | None, "Materials Project API key"] = None,
+) -> list[str]:
+    """
+    Download a consecutive range of Materials Project structures as CIF files.
+    """
+    return [
+        str(path)
+        for path in download_mp_cifs(
+            query, start_index, end_index, output_dir, api_key
+        )
+    ]
+
+
 @mcp.tool()
 @tool_errors
 async def add_profile_from_file(
@@ -81,7 +102,6 @@ async def add_profile_from_file(
 async def add_profile_from_arrays(
     xarray: Annotated[list, "X-values of the profile"],
     yarray: Annotated[list, "Y-values of the profile"],
-    dx: Annotated[list, "Uncertainties in the x-values"] = None,
     dy: Annotated[list, "Uncertainties in the y-values"] = None,
     profile_name: Annotated[str, "Unique name for the profile"] = None,
     xname: Annotated[str, "Name of the x-axis for the profile"] = "x",
@@ -92,7 +112,6 @@ async def add_profile_from_arrays(
     session.add_profile_from_arrays(
         xarray,
         yarray,
-        dx=dx,
         dy=dy,
         profile_name=profile_name,
         xname=xname,
@@ -182,6 +201,21 @@ async def add_pdf_model(
     from_model_name: Annotated[
         str, "Name of the existing model to base the new model on"
     ] = None,
+    code: Annotated[
+        str, "Code that builds a structure to base the new model on"
+    ] = None,
+    library: Annotated[
+        str, "Structure library to use ('Diffpy' or 'ObjCryst')"
+    ] = "Diffpy",
+    global_namespace: Annotated[
+        dict, "Global namespace to execute 'code' in"
+    ] = {},
+    local_structure_name: Annotated[
+        str, "Name of the structure variable assigned by 'code'"
+    ] = "structure",
+    finite: Annotated[
+        bool, "Whether to use DebyePDFGenerator instead of PDFGenerator"
+    ] = False,
 ) -> str:
     """
     Add a structure-file-based parametric model to the refinement session.
@@ -193,18 +227,36 @@ async def add_pdf_model(
     structure_file_path : str, optional
         Path to the structure file.
     from_model_name : str, optional
+    code : str, optional
+        Code that builds a structure to base the new model on.
+    library : str, optional
+        Structure library to use ('Diffpy' or 'ObjCryst').
+    global_namespace : dict, optional
+        Global namespace to execute 'code' in.
+    local_structure_name : str, optional
+        Name of the structure variable assigned by 'code'.
+    finite : bool, optional
+        Whether to use DebyePDFGenerator instead of PDFGenerator.
 
     Notes
     -----
     'from_model_name' is used to create a new model referencing to an
     existing computation object. For example, when the same phase's signal
     is observed in multiple profiles, 'from_model_name' allows the refinement
     backend to modify the same structure across multiple profiles.
+
+    Exactly one of 'structure_file_path', 'from_model_name', or 'code'
+    must be provided.
     """
     session.add_pdf_model(
         model_name=model_name,
         structure_file_path=structure_file_path,
         from_model_name=from_model_name,
+        code=code,
+        library=library,
+        global_namespace=global_namespace,
+        local_structure_name=local_structure_name,
+        finite=finite,
     )
     return f"Model {model_name} added successfully."
 
@@ -468,8 +520,8 @@ async def solve(
             "and the second dict is variable-constraint_equation pair."
         ),
     ] = None,
-    restraints: Annotated[
-        list[str], "List of restraints to apply during the refinement"
+    bounds: Annotated[
+        dict, "Dictionary of bounds for variables or equations"
     ] = None,
     name: Annotated[str, "Name of the refinement session"] = None,
     weights: Annotated[
@@ -498,8 +550,8 @@ async def solve(
     constraints : list[dict], optional
         First dict is new_variable-initial value pair,
         and the second dict is variable-constraint_equation pair.
-    restraints : list[str], optional
-        List of restraints to apply during the refinement.
+    bounds : dict, optional
+        Dictionary of bounds for variables or equations.
     name : str, optional
         Name of the refinement session.
     weights : list[float], optional
@@ -526,7 +578,7 @@ async def solve(
         variable_names,
         residual_equations=residual_equations,
         constraints=constraints,
-        restraints=restraints,
+        bounds=bounds,
         name=name,
         weights=weights,
         metas=metas,

src/diffpy/apps/refinebase/refinement_session.py

@@ -56,7 +56,6 @@ def add_profile_from_arrays(
         self,
         xarray,
         yarray,
-        dx=None,
         dy=None,
         profile_name: str = None,
         xname: str = "x",
@@ -68,7 +67,7 @@ def add_profile_from_arrays(
         if profile_name is None:
             profile_name = str(uuid.uuid4())
         profile = Profile()
-        profile.setObservedProfile(xarray, yarray, dx=dx, dy=dy)
+        profile.setObservedProfile(xobs=xarray, yobs=yarray, dyobs=dy)
         profile.xpar.name = xname
         profile._xname = xname
         profile.ypar.name = yname
@@ -443,19 +442,19 @@ def _solve(
         models,
         variable_names,
         constraints=None,
-        restraints=None,
+        bounds=None,
         weights=None,
         residual_equations=None,
         metas=None,
-        verbose_iterations=0,
     ):
-        # NOTE: restraints to be implemented
         recipe = FitRecipe()
         self.recipes_dict[name] = recipe
         if weights is None:
             weights = numpy.ones(len(profiles))
         if residual_equations is None:
             residual_equations = ["chiv"] * len(profiles)
+        if bounds is None:
+            bounds = {}
         if metas is not None:
             for i in range(len(metas)):
                 profiles[i].meta.update(metas[i])
@@ -490,7 +489,20 @@ def _solve(
             if var in recipe._parameters.values():
                 continue
             recipe.add_variable(var, name=variable_names[i])
-
+        for eq_or_var_name, arg_dict in bounds.items():
+            lb = arg_dict.get("lower_bound", -numpy.inf)
+            ub = arg_dict.get("upper_bound", numpy.inf)
+            use_soft_bounds = arg_dict.get("use_soft_bounds", True)
+            if use_soft_bounds:
+                uncertainty = arg_dict.get("uncertainty", 1)
+                scaled = arg_dict.get("scaled", False)
+                eq_or_var_name = eq_or_var_name.replace(".", "_")
+                recipe.add_soft_bounds(
+                    eq_or_var_name, lb, ub, sig=uncertainty, scaled=scaled
+                )
+            else:
+                par = self.get_variable(eq_or_var_name)["obj"]
+                par.bound_range(lb, ub)
         recipe.free("all")
         leastsq(recipe.residual, recipe.getValues())
         # NOTE: non-scalar value will raise error in `get_results_string`
@@ -507,12 +519,11 @@ def solve(
         variable_names=[],
         residual_equations=None,
         constraints=None,
-        restraints=None,
+        bounds=None,
         name=uuid.uuid4(),
         weights=None,
         metas=None,
         include_sgpars=False,
-        verbose_iterations=0,
     ):
         profiles = []
         for profile_name in profile_names:
@@ -551,19 +562,20 @@ def solve(
             variable_names=variable_names,
             residual_equations=residual_equations,
             constraints=constraints,
-            restraints=restraints,
+            bounds=bounds,
             name=name,
             weights=weights,
             metas=metas,
-            verbose_iterations=verbose_iterations,
         )
 
     def plot(self):
         # NOTE: to be implemented
         for id, recipe in self.recipes_dict.items():
             recipe.plot_recipe()
 
-    def clear(self):
+    def clear(
+        self,
+    ):
         self.profiles_dict.clear()
         self.models_dict.clear()
         self.recipes_dict.clear()