emmet-builders 0.84.7rc1__py3-none-any.whl → 0.84.7rc3__py3-none-any.whl
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- emmet/builders/materials/ml.py +18 -2
- {emmet_builders-0.84.7rc1.dist-info → emmet_builders-0.84.7rc3.dist-info}/METADATA +1 -1
- {emmet_builders-0.84.7rc1.dist-info → emmet_builders-0.84.7rc3.dist-info}/RECORD +5 -5
- {emmet_builders-0.84.7rc1.dist-info → emmet_builders-0.84.7rc3.dist-info}/WHEEL +1 -1
- {emmet_builders-0.84.7rc1.dist-info → emmet_builders-0.84.7rc3.dist-info}/top_level.txt +0 -0
emmet/builders/materials/ml.py
CHANGED
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@@ -3,14 +3,26 @@ from typing import TYPE_CHECKING, Optional, Union
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from maggma.builders.map_builder import MapBuilder
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from maggma.core import Store
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-
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+
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try:
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from matcalc import PESCalculator
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matcalc_installed = True
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except ImportError:
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matcalc_installed = False
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from pymatgen.core import Structure
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from emmet.core.ml import MLDoc
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from emmet.core.utils import jsanitize
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if TYPE_CHECKING:
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-
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try:
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from ase.calculators.calculator import Calculator
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ase_installed = True
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except ImportError:
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ase_installed = False
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class MLBuilder(MapBuilder):
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@@ -40,6 +52,10 @@ class MLBuilder(MapBuilder):
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MLDocs. Will be saved in each document so use sparingly. Defaults to None.
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Set to {} to disable default provenance model, version, matcalc_version.
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"""
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if not matcalc_installed or not ase_installed:
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raise ImportError("Please `pip install matcalc` to use the MLBuilder.")
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self.materials = materials
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self.ml_potential = ml_potential
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self.kwargs = kwargs
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@@ -18,7 +18,7 @@ emmet/builders/materials/elasticity.py,sha256=Lpp5uE0A3Te_ab_3wFKYON9u05BizkZn7_
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emmet/builders/materials/electrodes.py,sha256=wbDB-DpnX_V6xdQXKj7tQzIfq5JvqfJDw78QPNDVLDo,23768
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emmet/builders/materials/electronic_structure.py,sha256=5jFPJOuF3OQ_CrpD8B0kkHcd3b0ZwCLoerbMvUYmP1g,29421
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emmet/builders/materials/magnetism.py,sha256=JRy2ljJwNuzCybeJIp9oyfL5b70cCViwGFJDY2RDxuA,4605
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-
emmet/builders/materials/ml.py,sha256=
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emmet/builders/materials/ml.py,sha256=9IGHJUjwRMrzwXp0_218QS-LAmXEoqmyFqWoxY3UmZM,3599
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emmet/builders/materials/optimade.py,sha256=I2JU2rdyqFVCD3QxiwK6N4B3R5JfK_OZiF3DebYfxBo,5164
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emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
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emmet/builders/materials/piezoelectric.py,sha256=pm7wqlynIZwmDNIcM6EiL1A_t7G5UVri2o59hKkxcfg,7726
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@@ -48,7 +48,7 @@ emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSu
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emmet/builders/vasp/materials.py,sha256=PAqx-_-Z7y4uw87SPJuP9mgeZXIlZe0A2WiA47VFZWw,12929
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emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
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emmet/builders/vasp/task_validator.py,sha256=bmRTDiOWof4rpHVg3ksoxocN9xxieYu7IE-ylMjYOVs,2922
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-
emmet_builders-0.84.
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emmet_builders-0.84.
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emmet_builders-0.84.
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emmet_builders-0.84.
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emmet_builders-0.84.7rc3.dist-info/METADATA,sha256=7LQSy40xgsOioNHWAJf0kDNc5-bQpYHVCWeMzVydDDA,2361
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emmet_builders-0.84.7rc3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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emmet_builders-0.84.7rc3.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
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emmet_builders-0.84.7rc3.dist-info/RECORD,,
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File without changes
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