emmet-builders 0.83.6__py3-none-any.whl → 0.83.6rc0__py3-none-any.whl

emmet/builders/vasp/materials.py

@@ -6,14 +6,9 @@ from typing import Dict, Iterable, Iterator, List, Optional, Union
 from maggma.builders import Builder
 from maggma.stores import Store
 from maggma.utils import grouper
-from pymatgen.analysis.elasticity.strain import Deformation
-from pymatgen.core.structure import Structure
-from pymatgen.transformations.standard_transformations import (
-    DeformStructureTransformation,
-)
 
 from emmet.builders.settings import EmmetBuildSettings
-from emmet.core.utils import group_structures, jsanitize
+from emmet.core.utils import group_structures, jsanitize, undeform_structure
 from emmet.core.vasp.calc_types import TaskType
 from emmet.core.vasp.material import MaterialsDoc
 from emmet.core.vasp.task_valid import TaskDocument
@@ -343,29 +338,3 @@ class MaterialsBuilder(Builder):
         for group in grouped_structures:
             grouped_tasks = [filtered_tasks[struct.index] for struct in group]  # type: ignore
             yield grouped_tasks
-
-
-def undeform_structure(structure: Structure, transformations: Dict) -> Structure:
-    """
-    Get the undeformed structure by applying the transformations in a reverse order.
-
-    Args:
-        structure: deformed structure
-        transformation: transformation that deforms the structure
-
-    Returns:
-        undeformed structure
-    """
-
-    for transformation in reversed(transformations.get("history", [])):
-        if transformation["@class"] == "DeformStructureTransformation":
-            deform = Deformation(transformation["deformation"])
-            dst = DeformStructureTransformation(deform.inv)
-            structure = dst.apply_transformation(structure)
-        else:
-            raise RuntimeError(
-                "Expect transformation to be `DeformStructureTransformation`; "
-                f"got {transformation['@class']}"
-            )
-
-    return structure

{emmet_builders-0.83.6.dist-info → emmet_builders-0.83.6rc0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.83.6
+Version: 0.83.6rc0
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.83.6.dist-info → emmet_builders-0.83.6rc0.dist-info}/RECORD

@@ -43,9 +43,9 @@ emmet/builders/molecules/vibration.py,sha256=9LNeKh8BHck-ooW4XzAZAFeio2u6bDwdsUV
 emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 emmet/builders/qchem/molecules.py,sha256=CZyVQzjfb-_gAS997BFbd9xkKwvwPWrquNH0Aoy6oY8,26217
 emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-emmet/builders/vasp/materials.py,sha256=gQ_T-CXt64Ty_MHc92T-e6jcssjQBUfNLeu3YgHdT38,13632
+emmet/builders/vasp/materials.py,sha256=WVNNvY47tn5iyIXiAwt6JFE1oITjZ5mVYUYRR2_cEcE,12561
 emmet/builders/vasp/task_validator.py,sha256=otj94MwCDRedE0FaSoeuxUrXdMB56TpSK4hDTL_I5g8,2927
-emmet_builders-0.83.6.dist-info/METADATA,sha256=jeLo_nl6E6Zv4Ye9zE73b-qVvyyR-jiMC5ULe8QGhuY,1992
-emmet_builders-0.83.6.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
-emmet_builders-0.83.6.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
-emmet_builders-0.83.6.dist-info/RECORD,,
+emmet_builders-0.83.6rc0.dist-info/METADATA,sha256=A0jGv7bTV8FFS7InZr86rllpr_u0AtjiiW0iSs4F92E,1995
+emmet_builders-0.83.6rc0.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+emmet_builders-0.83.6rc0.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
+emmet_builders-0.83.6rc0.dist-info/RECORD,,