emmet-builders 0.84.10rc1__py3-none-any.whl → 0.85.0__py3-none-any.whl

emmet_builders-0.85.0.dist-info/RECORD

@@ -0,0 +1,41 @@
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+emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+emmet/builders/feff/xas.py,sha256=wQnO0IcxAclYY4fVoyc4sDqs1Cx7vFzMq-_oIHnk3EU,2068
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+emmet/builders/materials/absorption_spectrum.py,sha256=_uQSF8KX8BIHqiW_7oOMtur7uKkzf704H88bXHxJSCs,6892
+emmet/builders/materials/alloys.py,sha256=oAlS4TRt181Z_Cc3jfyrFXwqqRbEfthuv2GxcvKUzzI,14199
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+emmet/builders/materials/chemenv.py,sha256=ZTR6_VyAif3yvcSy8xagBkmKczZsDD3LC77RMKi4E0U,1191
+emmet/builders/materials/corrected_entries.py,sha256=nlA7qSXdQM7_fe8WiPJ_dN971OFeMonkZqc7rlL6jIE,12480
+emmet/builders/materials/dielectric.py,sha256=-KVqY6l4qBcj_BaQf6hd9VsGlbC_Y9wEH_z2VfUNz2s,6692
+emmet/builders/materials/elasticity.py,sha256=2sNJAOTFEkIsyReQPGdzbIXt23PSsq_5dCv9RBeWpI4,16571
+emmet/builders/materials/electrodes.py,sha256=VESA_xY8BJiocPanRfta0hUyi0SBAOIlsZ0dEKty5tE,23855
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+emmet/builders/materials/piezoelectric.py,sha256=XPjl3iPwS9VFqmxu3mT34S1CHUEli3Samu4B2vH7Baw,7857
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+emmet/builders/matscholar/missing_compositions.py,sha256=6prFb3mmvr_y12XIzZ8w8SiHLEone1B6Hxyq6cTusSE,8704
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+emmet/builders/vasp/task_validator.py,sha256=9iYQJfxHf0FmuueBhor_0bsIkbOv6-yK77K7FTZAnRo,2951
+emmet_builders-0.85.0.dist-info/METADATA,sha256=jA-m-HgdaPfW9ylUpDsDDmXT58YzggjEBYjQFo1vrJE,1582
+emmet_builders-0.85.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+emmet_builders-0.85.0.dist-info/RECORD,,

emmet/builders/materials/ml.py

@@ -1,101 +0,0 @@
-from importlib.metadata import version
-
-from maggma.builders.map_builder import MapBuilder
-from maggma.core import Store
-
-try:
-    from matcalc import PESCalculator
-
-    matcalc_installed = True
-except ImportError:
-    matcalc_installed = False
-
-from pymatgen.core import Structure
-
-from emmet.core.ml import MLDoc
-from emmet.core.utils import jsanitize
-
-try:
-    from ase.calculators.calculator import Calculator
-
-    ase_installed = True
-except ImportError:
-    ase_installed = False
-
-
-class MLBuilder(MapBuilder):
-    def __init__(
-        self,
-        materials: Store,
-        ml_potential: Store,
-        model: str | Calculator,
-        model_kwargs: dict | None = None,
-        prop_kwargs: dict | None = None,
-        provenance: dict | None = None,
-        **kwargs,
-    ):
-        """Machine learning interatomic potential builder.
-
-        Args:
-            materials (Store): Materials to use as input structures.
-            ml_potential (Store): Where to save MLDoc documents to.
-            model (str | Calculator): ASE calculator or name of model to use as ML
-                potential. See matcalc.utils.UNIVERSAL_CALCULATORS for recognized names.
-            model_kwargs (dict, optional): Additional kwargs to pass to the calculator.
-                Defaults to None.
-            prop_kwargs (dict[str, dict], optional): Separate kwargs passed to each matcalc
-                PropCalc class. Recognized keys are RelaxCalc, ElasticityCalc, PhononCalc, EOSCalc.
-                Defaults to None.
-            provenance (dict, optional): Additional provenance information to include in
-                MLDocs. Will be saved in each document so use sparingly. Defaults to None.
-                Set to {} to disable default provenance model, version, matcalc_version.
-        """
-
-        if not matcalc_installed or not ase_installed:
-            raise ImportError("Please `pip install matcalc` to use the MLBuilder.")
-
-        self.materials = materials
-        self.ml_potential = ml_potential
-        self.kwargs = kwargs
-        self.model = PESCalculator.load_universal(model, **(model_kwargs or {}))
-        self.prop_kwargs = prop_kwargs or {}
-
-        if provenance == {}:
-            self.provenance = {}
-        else:
-            model_name = (
-                model if isinstance(model, str) else type(model).__name__
-            ).lower()
-            model_name = {"chgnetcalculator": "chgnet"}.get(model_name, model_name)
-            pkg_name = {"m3gnet": "matgl"}.get(model_name, model_name)
-            self.provenance = dict(
-                model=model_name,
-                version=version(pkg_name),
-                matcalc_version=version("matcalc"),
-                **(provenance or {}),
-            )
-
-        # Enforce that we key on material_id
-        self.materials.key = "material_id"
-        self.ml_potential.key = "material_id"
-        super().__init__(
-            source=materials,
-            target=ml_potential,
-            projection=["structure", "deprecated"],
-            **kwargs,
-        )
-
-    def unary_function(self, item):
-        struct = Structure.from_dict(item["structure"])
-        mp_id, deprecated = item["material_id"], item["deprecated"]
-
-        doc = MLDoc(
-            structure=struct,
-            material_id=mp_id,
-            calculator=self.model,
-            prop_kwargs=self.prop_kwargs,
-            deprecated=deprecated,
-            **self.provenance,
-        )
-
-        return jsanitize(doc, allow_bson=True)