emmet-builders 0.84.6rc6__py3-none-any.whl → 0.84.7rc0__py3-none-any.whl

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Files changed (6) hide show
  1. emmet/builders/materials/ml.py +2 -2
  2. emmet/builders/vasp/materials.py +1 -0
  3. {emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/METADATA +2 -2
  4. {emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/RECORD +6 -6
  5. {emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/WHEEL +1 -1
  6. {emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/top_level.txt +0 -0
emmet/builders/materials/ml.py CHANGED
@@ -3,7 +3,7 @@ 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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- from matcalc.utils import get_universal_calculator
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+ from matcalc import PESCalculator
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  from pymatgen.core import Structure
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  from emmet.core.ml import MLDoc
@@ -43,7 +43,7 @@ class MLBuilder(MapBuilder):
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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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- self.model = get_universal_calculator(model, **(model_kwargs or {}))
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+ self.model = PESCalculator.load_universal(model, **(model_kwargs or {}))
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  self.prop_kwargs = prop_kwargs or {}
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  if provenance == {}:
emmet/builders/vasp/materials.py CHANGED
@@ -186,6 +186,7 @@ class MaterialsBuilder(Builder):
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  # needed for run_type and task_type
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  "calcs_reversed.input.parameters",
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  "calcs_reversed.input.incar",
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+ "calcs_reversed.run_type",
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  "orig_inputs",
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  "input.structure",
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  # needed for entry from task_doc
{emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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- Metadata-Version: 2.2
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+ Metadata-Version: 2.4
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  Name: emmet-builders
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- Version: 0.84.6rc6
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+ Version: 0.84.7rc0
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  Summary: Builders for the Emmet Library
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
{emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/RECORD RENAMED
@@ -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=rzKEyxmxmyMIEjAbJpubFMHksBc7kBIr2sgCM_gPCn4,3283
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+ emmet/builders/materials/ml.py,sha256=AiZnOJuVZduDuMxNd_CahUMUUPbbCFjCRBY8V9K7DmA,3270
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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
@@ -45,10 +45,10 @@ emmet/builders/molecules/vibration.py,sha256=_FA-tRixghsJdlls6oO9U2abxCHWqWv5Suc
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  emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  emmet/builders/qchem/molecules.py,sha256=qI8WFOJ69FMPu9hxGzoFR4V3y4qO7UhtzVZwG9AWPpw,26382
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  emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- emmet/builders/vasp/materials.py,sha256=DWMwZFQ5ZYf9tBkgrJ_MfvSwt5GO4Yqm9GBKPpLxvWU,12890
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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-0.84.6rc6.dist-info/METADATA,sha256=HSUiIexvD4cg3Xm2MWRm-nj5_YvQMBjxHUnvhVx1Qcc,2361
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- emmet_builders-0.84.6rc6.dist-info/WHEEL,sha256=beeZ86-EfXScwlR_HKu4SllMC9wUEj_8Z_4FJ3egI2w,91
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- emmet_builders-0.84.6rc6.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
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- emmet_builders-0.84.6rc6.dist-info/RECORD,,
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+ emmet_builders-0.84.7rc0.dist-info/METADATA,sha256=RWrzSV8TOdxqaScT7CFVqcvViAUdPgRk_jliFn-UGa8,2361
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+ emmet_builders-0.84.7rc0.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
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+ emmet_builders-0.84.7rc0.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
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+ emmet_builders-0.84.7rc0.dist-info/RECORD,,
{emmet_builders-0.84.6rc6.dist-info → emmet_builders-0.84.7rc0.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: setuptools (76.1.0)
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+ Generator: setuptools (78.1.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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