emmet-builders 0.84.7rc4__py3-none-any.whl → 0.84.9__py3-none-any.whl

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Files changed (41) hide show
  1. emmet/builders/abinit/phonon.py +15 -11
  2. emmet/builders/abinit/sound_velocity.py +14 -10
  3. emmet/builders/feff/xas.py +1 -2
  4. emmet/builders/materials/absorption_spectrum.py +9 -4
  5. emmet/builders/materials/alloys.py +2 -3
  6. emmet/builders/materials/chemenv.py +2 -3
  7. emmet/builders/materials/corrected_entries.py +14 -8
  8. emmet/builders/materials/dielectric.py +9 -4
  9. emmet/builders/materials/elasticity.py +32 -25
  10. emmet/builders/materials/electrodes.py +23 -18
  11. emmet/builders/materials/electronic_structure.py +16 -16
  12. emmet/builders/materials/magnetism.py +9 -3
  13. emmet/builders/materials/ml.py +9 -11
  14. emmet/builders/materials/optimade.py +7 -3
  15. emmet/builders/materials/piezoelectric.py +1 -2
  16. emmet/builders/materials/provenance.py +11 -7
  17. emmet/builders/materials/robocrys.py +2 -3
  18. emmet/builders/materials/substrates.py +8 -7
  19. emmet/builders/materials/thermo.py +17 -11
  20. emmet/builders/matscholar/missing_compositions.py +12 -8
  21. emmet/builders/mobility/migration_graph.py +5 -5
  22. emmet/builders/molecules/atomic.py +27 -22
  23. emmet/builders/molecules/bonds.py +17 -12
  24. emmet/builders/molecules/electric.py +16 -11
  25. emmet/builders/molecules/metal_binding.py +19 -16
  26. emmet/builders/molecules/orbitals.py +15 -11
  27. emmet/builders/molecules/redox.py +27 -21
  28. emmet/builders/molecules/summary.py +21 -13
  29. emmet/builders/molecules/thermo.py +20 -15
  30. emmet/builders/molecules/trajectory.py +23 -18
  31. emmet/builders/molecules/vibration.py +15 -11
  32. emmet/builders/qchem/molecules.py +37 -32
  33. emmet/builders/settings.py +7 -8
  34. emmet/builders/utils.py +11 -7
  35. emmet/builders/vasp/materials.py +17 -11
  36. emmet/builders/vasp/task_validator.py +3 -5
  37. {emmet_builders-0.84.7rc4.dist-info → emmet_builders-0.84.9.dist-info}/METADATA +1 -1
  38. emmet_builders-0.84.9.dist-info/RECORD +54 -0
  39. emmet_builders-0.84.7rc4.dist-info/RECORD +0 -54
  40. {emmet_builders-0.84.7rc4.dist-info → emmet_builders-0.84.9.dist-info}/WHEEL +0 -0
  41. {emmet_builders-0.84.7rc4.dist-info → emmet_builders-0.84.9.dist-info}/top_level.txt +0 -0
emmet/builders/utils.py CHANGED
@@ -7,7 +7,6 @@ from gzip import GzipFile
7
7
  from io import BytesIO
8
8
  from itertools import chain, combinations
9
9
  from pathlib import Path
10
- from typing import Any, Literal, Optional, Set, Union
11
10
 
12
11
  import orjson
13
12
  from botocore.exceptions import ClientError
@@ -18,8 +17,13 @@ from pymatgen.io.vasp.inputs import PotcarSingle
18
17
 
19
18
  from emmet.builders.settings import EmmetBuildSettings
20
19
 
20
+ from typing import TYPE_CHECKING
21
21
 
22
- def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
22
+ if TYPE_CHECKING:
23
+ from typing import Any, Literal
24
+
25
+
26
+ def maximal_spanning_non_intersecting_subsets(sets) -> set[set[Any]]:
23
27
  """
24
28
  Finds the maximal spanning non intersecting subsets of a group of sets
25
29
  This is usefull for parsing out the sandboxes and figuring out how to group
@@ -47,7 +51,7 @@ def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
47
51
  return set(to_return_subsets)
48
52
 
49
53
 
50
- def chemsys_permutations(chemsys) -> Set:
54
+ def chemsys_permutations(chemsys) -> set[str]:
51
55
  # Function to get all relevant chemical subsystems
52
56
  # e.g. for Li-Mn-O returns Li, Li-Mn, Li-Mn-O, Li-O, Mn, Mn-O, O
53
57
  elements = chemsys.split("-")
@@ -65,7 +69,7 @@ def get_hop_cutoff(
65
69
  algorithm: str = "min_distance",
66
70
  min_hop_distance: float = 1,
67
71
  max_hop_distance: float = 7,
68
- ) -> Union[float, None]:
72
+ ) -> float | None:
69
73
  """
70
74
  A function to get an appropriate hop distance cutoff for a given migration
71
75
  graph structure which can be used for MigrationGraph.with_distance()
@@ -165,7 +169,7 @@ def query_open_data(
165
169
  key: str,
166
170
  monty_decode: bool = True,
167
171
  s3_resource: Any = None,
168
- ) -> Union[dict, None]:
172
+ ) -> dict | None:
169
173
  """Query a Materials Project AWS S3 Open Data bucket directly with boto3
170
174
 
171
175
  Args:
@@ -173,7 +177,7 @@ def query_open_data(
173
177
  prefix (str): Full set of file prefixes
174
178
  key (str): Key for file
175
179
  monty_decode (bool): Whether to monty decode or keep as dictionary. Defaults to True.
176
- s3_resource (Optional[Any]): S3 resource. One will be instantiated if none are provided
180
+ s3_resource (Any | None): S3 resource. One will be instantiated if none are provided
177
181
 
178
182
  Returns:
179
183
  dict: MontyDecoded data or None
@@ -222,7 +226,7 @@ class HiddenPrints:
222
226
 
223
227
  def get_potcar_stats(
224
228
  method: Literal["potcar", "pymatgen", "stored"] = "potcar",
225
- path_to_stored_stats: Optional[Union[str, os.PathLike, Path]] = None,
229
+ path_to_stored_stats: str | os.PathLike | Path | None = None,
226
230
  ) -> dict[str, Any]:
227
231
  """
228
232
  Get the POTCAR stats used in MP calculations to validate POTCARs.
@@ -1,17 +1,23 @@
1
+ from __future__ import annotations
2
+
1
3
  from datetime import datetime
2
4
  from itertools import chain
3
5
  from math import ceil
4
- from typing import Dict, Iterable, Iterator, List, Optional, Union
5
6
 
6
7
  from maggma.builders import Builder
7
8
  from maggma.stores import Store
8
9
  from maggma.utils import grouper
9
10
 
10
11
  from emmet.builders.settings import EmmetBuildSettings
12
+ from emmet.core.tasks import TaskDoc
11
13
  from emmet.core.utils import group_structures, jsanitize, undeform_structure
12
14
  from emmet.core.vasp.calc_types import TaskType
13
15
  from emmet.core.vasp.material import MaterialsDoc
14
- from emmet.core.tasks import TaskDoc
16
+
17
+ from typing import TYPE_CHECKING
18
+
19
+ if TYPE_CHECKING:
20
+ from collections.abc import Iterable, Iterator
15
21
 
16
22
  __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>"
17
23
 
@@ -38,9 +44,9 @@ class MaterialsBuilder(Builder):
38
44
  self,
39
45
  tasks: Store,
40
46
  materials: Store,
41
- task_validation: Optional[Store] = None,
42
- query: Optional[Dict] = None,
43
- settings: Optional[EmmetBuildSettings] = None,
47
+ task_validation: Store | None = None,
48
+ query: dict | None = None,
49
+ settings: EmmetBuildSettings | None = None,
44
50
  **kwargs,
45
51
  ):
46
52
  """
@@ -84,7 +90,7 @@ class MaterialsBuilder(Builder):
84
90
  self.task_validation.ensure_index("task_id")
85
91
  self.task_validation.ensure_index("valid")
86
92
 
87
- def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover
93
+ def prechunk(self, number_splits: int) -> Iterable[dict]: # pragma: no cover
88
94
  """Prechunk the materials builder for distributed computation"""
89
95
  temp_query = dict(self.query)
90
96
  temp_query["state"] = "successful"
@@ -114,7 +120,7 @@ class MaterialsBuilder(Builder):
114
120
  for formula_chunk in grouper(to_process_forms, N):
115
121
  yield {"query": {"formula_pretty": {"$in": list(formula_chunk)}}}
116
122
 
117
- def get_items(self) -> Iterator[List[Dict]]:
123
+ def get_items(self) -> Iterator[list[dict]]:
118
124
  """
119
125
  Gets all items to process into materials documents.
120
126
  This does no datetime checking; relying on whether
@@ -213,7 +219,7 @@ class MaterialsBuilder(Builder):
213
219
 
214
220
  yield tasks
215
221
 
216
- def process_item(self, items: List[Dict]) -> List[Dict]:
222
+ def process_item(self, items: list[dict]) -> list[dict]:
217
223
  """
218
224
  Process the tasks into a list of materials
219
225
 
@@ -273,7 +279,7 @@ class MaterialsBuilder(Builder):
273
279
 
274
280
  return jsanitize([mat.model_dump() for mat in materials], allow_bson=True)
275
281
 
276
- def update_targets(self, items: List[List[Dict]]):
282
+ def update_targets(self, items: list[list[dict]]):
277
283
  """
278
284
  Inserts the new task_types into the task_types collection
279
285
 
@@ -297,8 +303,8 @@ class MaterialsBuilder(Builder):
297
303
  self.logger.info("No items to update")
298
304
 
299
305
  def filter_and_group_tasks(
300
- self, tasks: List[TaskDoc], task_transformations: List[Union[Dict, None]]
301
- ) -> Iterator[List[TaskDoc]]:
306
+ self, tasks: list[TaskDoc], task_transformations: list[dict | None]
307
+ ) -> Iterator[list[TaskDoc]]:
302
308
  """
303
309
  Groups tasks by structure matching
304
310
  """
@@ -1,5 +1,3 @@
1
- from typing import Dict, Optional
2
-
3
1
  from maggma.builders import MapBuilder
4
2
  from maggma.core import Store
5
3
 
@@ -15,9 +13,9 @@ class TaskValidator(MapBuilder):
15
13
  self,
16
14
  tasks: Store,
17
15
  task_validation: Store,
18
- potcar_stats: Optional[Dict[CalcType, Dict[str, str]]] = None,
19
- settings: Optional[EmmetBuildSettings] = None,
20
- query: Optional[Dict] = None,
16
+ potcar_stats: dict[CalcType, dict[str, str]] | None = None,
17
+ settings: EmmetBuildSettings | None = None,
18
+ query: dict | None = None,
21
19
  **kwargs,
22
20
  ):
23
21
  """
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: emmet-builders
3
- Version: 0.84.7rc4
3
+ Version: 0.84.9
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -0,0 +1,54 @@
1
+ emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
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+ emmet/builders/settings.py,sha256=BcVjKgBUyJ0ntAbqaq_t7tAL3ocNS4Vyms_lesQ0cb4,2880
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+ emmet/builders/utils.py,sha256=TVIsXXDe3Eqn6geSzQlcTDEaR8zy41Fr436uDWHrxPU,10945
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+ emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ emmet/builders/abinit/phonon.py,sha256=WMcYz92rdvjNhI3_1ICIItOFz1uvBQcUxFIsdMcS3yM,32079
6
+ emmet/builders/abinit/sound_velocity.py,sha256=Cr18IdkdVA7tJFPI71YUD7eXtstT6UyEuOPDFzj1Rj8,7065
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+ emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ emmet/builders/feff/xas.py,sha256=wQnO0IcxAclYY4fVoyc4sDqs1Cx7vFzMq-_oIHnk3EU,2068
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+ emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ emmet/builders/materials/absorption_spectrum.py,sha256=j5bzsuQGYX0udGoFgQhtx1zERJjscK-k0gFJu-5QtRk,6742
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+ emmet/builders/materials/alloys.py,sha256=ZAGvwWiPImOvmoHHn3tmSEx07r9gEwU3K249h_YeqAw,14194
12
+ emmet/builders/materials/basic_descriptors.py,sha256=IVCkN0vjkoNis2d_OUezVhPzGpaVcP6IkX123UwB6oQ,5845
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+ emmet/builders/materials/bonds.py,sha256=TFfkfKG1-7zcim9gPJqRz1UcyVN_px0889VWhSICc5g,1847
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+ emmet/builders/materials/chemenv.py,sha256=ZTR6_VyAif3yvcSy8xagBkmKczZsDD3LC77RMKi4E0U,1191
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+ emmet/builders/materials/corrected_entries.py,sha256=LjetapbRAU1VZteC5E9FLkvp-YprVNiWeNBAtX_qbKA,12475
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+ emmet/builders/materials/dielectric.py,sha256=1hxNm_9mAuNauKEnd5p99lByQ6pWqg5mEWBUACKJpeQ,6610
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+ emmet/builders/materials/elasticity.py,sha256=Kk2R0-CPjoTdN67nWVoGZKmZ7gs8kNJf7I8KwFupbiw,16330
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+ emmet/builders/materials/electrodes.py,sha256=aBHwIuN1r-YQx2ooAwHlqInFNpZoUamyn1bvmxZPaWM,23829
19
+ emmet/builders/materials/electronic_structure.py,sha256=S_LRIg5N9mrP81Xu_KM9YOage_DpbDfPuT12LV1CGT0,29431
20
+ emmet/builders/materials/magnetism.py,sha256=WYFrlcYpOOzeGeFlwAIf3y-DfLFCfkyYeao7pjFYDP8,4688
21
+ emmet/builders/materials/ml.py,sha256=OD_ImpSI4eY2F4sf3zId3pIISRmGDxOXXx8UdP7iUEs,3494
22
+ emmet/builders/materials/optimade.py,sha256=TYzw-xLaNeNa2h0Fa5Ft3Iqg0LMEHj1_-MbfMmfDdpk,5211
23
+ emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
24
+ emmet/builders/materials/piezoelectric.py,sha256=oHWr4fcpSgCCh_dqgpKSWJqnhb-lxvgx0Tz2tzrTQvw,7689
25
+ emmet/builders/materials/provenance.py,sha256=kkCQnMFBynP2k0I_BQ6Z29LcjXAMnUavMjfc6unnm48,9093
26
+ emmet/builders/materials/robocrys.py,sha256=6nVAgqsk2T9VdibCR2eZeVosqwJ2lEt_Yr_4hzotEIA,1257
27
+ emmet/builders/materials/similarity.py,sha256=SIqdmPgs3f7oUQCeu0IBh26y_evYWc0EOEvbIALl-0s,5414
28
+ emmet/builders/materials/substrates.py,sha256=mNHulQjYY_b1B1DePckI9yiLH4_Y3EkQQNMFXGLUJpU,6126
29
+ emmet/builders/materials/summary.py,sha256=gQ4iVeu5FHbXsaCx4Wh81wx8uIJ4brzZYzD7ngUlQhk,8019
30
+ emmet/builders/materials/thermo.py,sha256=oOH-8IEyUxNckXniFCe_-En2rTG2bNybudqdrf9ztL4,10988
31
+ emmet/builders/matscholar/missing_compositions.py,sha256=6prFb3mmvr_y12XIzZ8w8SiHLEone1B6Hxyq6cTusSE,8704
32
+ emmet/builders/mobility/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
33
+ emmet/builders/mobility/migration_graph.py,sha256=BxVh3homd9GEniB33_dJ1e2wmRvMnievHHPRs6fnbBw,3899
34
+ emmet/builders/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
35
+ emmet/builders/molecules/atomic.py,sha256=WWKOHZaWR7jVtdzYtTRsp1bJLcZtmZZ2t5STGPuOwoI,20900
36
+ emmet/builders/molecules/bonds.py,sha256=fppsbn2BZKt5OvQL8OdFrQ5NobKc1AxKyHshhu2VzrU,12173
37
+ emmet/builders/molecules/electric.py,sha256=tc-LM0kVpqzSJssbI_OElFFQt-GxLtp3F9sEAvSsAOg,10138
38
+ emmet/builders/molecules/metal_binding.py,sha256=ZPtrv29zYHTlquN6cAtgiPC69dMbFouxkqYEs4vEMEs,23376
39
+ emmet/builders/molecules/orbitals.py,sha256=lWH19IWVH_tazV9TKhTXzWfC9Cf85MiBFybmADTdb9s,10132
40
+ emmet/builders/molecules/redox.py,sha256=IkDrmrKzEafQeO_h_-p22-MQ74loEYIS2ukG8rOBluI,18530
41
+ emmet/builders/molecules/summary.py,sha256=p2lQfXOhS3cfH5DXrg5Wdu2RiG2MP38erbqDAHIVZMg,13945
42
+ emmet/builders/molecules/thermo.py,sha256=DZBYksGP_UA8q3sT-LhkZuYz5-a16TuBuFNkMRLK6Pg,19947
43
+ emmet/builders/molecules/trajectory.py,sha256=ewLk5DPWAMNvkmUplj3vzm04bAs3GWWCxsK_oIE007U,18230
44
+ emmet/builders/molecules/vibration.py,sha256=utAUlwo8Ps4ZOnAo5EbB7_SQLp8_CS0ceX4ldtRUA4U,9592
45
+ emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
46
+ emmet/builders/qchem/molecules.py,sha256=8_pqFJ2YXzW0Mu51jxmCWoA_825qksvFbBZJVwqtVVI,26437
47
+ emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
48
+ emmet/builders/vasp/materials.py,sha256=CEW7kRhaBvFhLW_UB4reTGDXSnrMTCGj2WeLDj5qnV0,12987
49
+ emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
50
+ emmet/builders/vasp/task_validator.py,sha256=nK5GkFySwVFwLciP9-w2JcSN6uJhKthSpxHzpTEeqHU,2878
51
+ emmet_builders-0.84.9.dist-info/METADATA,sha256=LoaUbANy0zKKuanTaJRpx752xBKxBWW19DAHFF-DPn0,2358
52
+ emmet_builders-0.84.9.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
53
+ emmet_builders-0.84.9.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
54
+ emmet_builders-0.84.9.dist-info/RECORD,,
@@ -1,54 +0,0 @@
1
- emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
2
- emmet/builders/settings.py,sha256=MR9uTHEir8AO-tCTSSiFDrmDcJQMmIbguIwN278MxUg,2904
3
- emmet/builders/utils.py,sha256=Cb1WzXJsG_81TvCb1wE5uKxRjI7hxpiUSq_mxsNvEco,10923
4
- emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
- emmet/builders/abinit/phonon.py,sha256=OW_Bu5QfItoqZdCvSQQS5zp2TQVgx-JvZpiTmcI-f9o,32054
6
- emmet/builders/abinit/sound_velocity.py,sha256=Qdw-dd0d3TqnZYVozm8FtAljFJcXkX1pdwSsYdQqyu0,7030
7
- emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
8
- emmet/builders/feff/xas.py,sha256=E69d131hVCFWx6AuEoq7jZyTDARRFE1Gd_wtoXTP8qA,2098
9
- emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
10
- emmet/builders/materials/absorption_spectrum.py,sha256=pV7aC7CPBgraAizErQ_cd3yMFy5ASHl4GbikfuZInGk,6666
11
- emmet/builders/materials/alloys.py,sha256=PKOXW-A9lFbISM7JjZi_O3fJhI45-6XPFiRmogID0uY,14244
12
- emmet/builders/materials/basic_descriptors.py,sha256=IVCkN0vjkoNis2d_OUezVhPzGpaVcP6IkX123UwB6oQ,5845
13
- emmet/builders/materials/bonds.py,sha256=TFfkfKG1-7zcim9gPJqRz1UcyVN_px0889VWhSICc5g,1847
14
- emmet/builders/materials/chemenv.py,sha256=IK_dX9yTX5iVB254IM4k-HH7XQSNDrVKQF3RAJRqOMk,1228
15
- emmet/builders/materials/corrected_entries.py,sha256=s8I0TAAg0Kn9Sc5K07mV1tOy2Iym_ANutZrJYkr4H9A,12417
16
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