emmet-builders 0.84.7rc4__py3-none-any.whl → 0.84.9__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Potentially problematic release.
This version of emmet-builders might be problematic. Click here for more details.
- emmet/builders/abinit/phonon.py +15 -11
- emmet/builders/abinit/sound_velocity.py +14 -10
- emmet/builders/feff/xas.py +1 -2
- emmet/builders/materials/absorption_spectrum.py +9 -4
- emmet/builders/materials/alloys.py +2 -3
- emmet/builders/materials/chemenv.py +2 -3
- emmet/builders/materials/corrected_entries.py +14 -8
- emmet/builders/materials/dielectric.py +9 -4
- emmet/builders/materials/elasticity.py +32 -25
- emmet/builders/materials/electrodes.py +23 -18
- emmet/builders/materials/electronic_structure.py +16 -16
- emmet/builders/materials/magnetism.py +9 -3
- emmet/builders/materials/ml.py +9 -11
- emmet/builders/materials/optimade.py +7 -3
- emmet/builders/materials/piezoelectric.py +1 -2
- emmet/builders/materials/provenance.py +11 -7
- emmet/builders/materials/robocrys.py +2 -3
- emmet/builders/materials/substrates.py +8 -7
- emmet/builders/materials/thermo.py +17 -11
- emmet/builders/matscholar/missing_compositions.py +12 -8
- emmet/builders/mobility/migration_graph.py +5 -5
- emmet/builders/molecules/atomic.py +27 -22
- emmet/builders/molecules/bonds.py +17 -12
- emmet/builders/molecules/electric.py +16 -11
- emmet/builders/molecules/metal_binding.py +19 -16
- emmet/builders/molecules/orbitals.py +15 -11
- emmet/builders/molecules/redox.py +27 -21
- emmet/builders/molecules/summary.py +21 -13
- emmet/builders/molecules/thermo.py +20 -15
- emmet/builders/molecules/trajectory.py +23 -18
- emmet/builders/molecules/vibration.py +15 -11
- emmet/builders/qchem/molecules.py +37 -32
- emmet/builders/settings.py +7 -8
- emmet/builders/utils.py +11 -7
- emmet/builders/vasp/materials.py +17 -11
- emmet/builders/vasp/task_validator.py +3 -5
- {emmet_builders-0.84.7rc4.dist-info → emmet_builders-0.84.9.dist-info}/METADATA +1 -1
- emmet_builders-0.84.9.dist-info/RECORD +54 -0
- emmet_builders-0.84.7rc4.dist-info/RECORD +0 -54
- {emmet_builders-0.84.7rc4.dist-info → emmet_builders-0.84.9.dist-info}/WHEEL +0 -0
- {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
|
-
|
|
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) ->
|
|
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
|
-
) ->
|
|
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
|
-
) ->
|
|
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 (
|
|
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:
|
|
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.
|
emmet/builders/vasp/materials.py
CHANGED
|
@@ -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
|
-
|
|
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:
|
|
42
|
-
query:
|
|
43
|
-
settings:
|
|
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[
|
|
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[
|
|
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:
|
|
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:
|
|
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:
|
|
301
|
-
) -> Iterator[
|
|
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:
|
|
19
|
-
settings:
|
|
20
|
-
query:
|
|
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
|
"""
|
|
@@ -0,0 +1,54 @@
|
|
|
1
|
+
emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
|
|
2
|
+
emmet/builders/settings.py,sha256=BcVjKgBUyJ0ntAbqaq_t7tAL3ocNS4Vyms_lesQ0cb4,2880
|
|
3
|
+
emmet/builders/utils.py,sha256=TVIsXXDe3Eqn6geSzQlcTDEaR8zy41Fr436uDWHrxPU,10945
|
|
4
|
+
emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
5
|
+
emmet/builders/abinit/phonon.py,sha256=WMcYz92rdvjNhI3_1ICIItOFz1uvBQcUxFIsdMcS3yM,32079
|
|
6
|
+
emmet/builders/abinit/sound_velocity.py,sha256=Cr18IdkdVA7tJFPI71YUD7eXtstT6UyEuOPDFzj1Rj8,7065
|
|
7
|
+
emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
8
|
+
emmet/builders/feff/xas.py,sha256=wQnO0IcxAclYY4fVoyc4sDqs1Cx7vFzMq-_oIHnk3EU,2068
|
|
9
|
+
emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
10
|
+
emmet/builders/materials/absorption_spectrum.py,sha256=j5bzsuQGYX0udGoFgQhtx1zERJjscK-k0gFJu-5QtRk,6742
|
|
11
|
+
emmet/builders/materials/alloys.py,sha256=ZAGvwWiPImOvmoHHn3tmSEx07r9gEwU3K249h_YeqAw,14194
|
|
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=ZTR6_VyAif3yvcSy8xagBkmKczZsDD3LC77RMKi4E0U,1191
|
|
15
|
+
emmet/builders/materials/corrected_entries.py,sha256=LjetapbRAU1VZteC5E9FLkvp-YprVNiWeNBAtX_qbKA,12475
|
|
16
|
+
emmet/builders/materials/dielectric.py,sha256=1hxNm_9mAuNauKEnd5p99lByQ6pWqg5mEWBUACKJpeQ,6610
|
|
17
|
+
emmet/builders/materials/elasticity.py,sha256=Kk2R0-CPjoTdN67nWVoGZKmZ7gs8kNJf7I8KwFupbiw,16330
|
|
18
|
+
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
|
-
emmet/builders/materials/dielectric.py,sha256=wxL2qo5zBoD5q2DvwHMnVPNrWnD7bHiNZUplI86_jvE,6528
|
|
17
|
-
emmet/builders/materials/elasticity.py,sha256=Lpp5uE0A3Te_ab_3wFKYON9u05BizkZn7_ddQM4cLbM,16266
|
|
18
|
-
emmet/builders/materials/electrodes.py,sha256=wbDB-DpnX_V6xdQXKj7tQzIfq5JvqfJDw78QPNDVLDo,23768
|
|
19
|
-
emmet/builders/materials/electronic_structure.py,sha256=5jFPJOuF3OQ_CrpD8B0kkHcd3b0ZwCLoerbMvUYmP1g,29421
|
|
20
|
-
emmet/builders/materials/magnetism.py,sha256=JRy2ljJwNuzCybeJIp9oyfL5b70cCViwGFJDY2RDxuA,4605
|
|
21
|
-
emmet/builders/materials/ml.py,sha256=9IGHJUjwRMrzwXp0_218QS-LAmXEoqmyFqWoxY3UmZM,3599
|
|
22
|
-
emmet/builders/materials/optimade.py,sha256=I2JU2rdyqFVCD3QxiwK6N4B3R5JfK_OZiF3DebYfxBo,5164
|
|
23
|
-
emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
|
|
24
|
-
emmet/builders/materials/piezoelectric.py,sha256=pm7wqlynIZwmDNIcM6EiL1A_t7G5UVri2o59hKkxcfg,7726
|
|
25
|
-
emmet/builders/materials/provenance.py,sha256=tQCUGNgRrQ5UwJGA7kZ-jnnOher0lzMCOzr_KUxGEsI,9062
|
|
26
|
-
emmet/builders/materials/robocrys.py,sha256=EV8srouNdoR3WFsVXMQ-t803tuQOyGR8OJyNkHEy44E,1294
|
|
27
|
-
emmet/builders/materials/similarity.py,sha256=SIqdmPgs3f7oUQCeu0IBh26y_evYWc0EOEvbIALl-0s,5414
|
|
28
|
-
emmet/builders/materials/substrates.py,sha256=LTy44CMGVBBr0XY47gkd7jNY8aFM8npTRnWeUu0hk5c,6144
|
|
29
|
-
emmet/builders/materials/summary.py,sha256=gQ4iVeu5FHbXsaCx4Wh81wx8uIJ4brzZYzD7ngUlQhk,8019
|
|
30
|
-
emmet/builders/materials/thermo.py,sha256=7e_adWq33EocaEgaWkkukDba1V7CHVfzz7Y_eMS-I7I,10922
|
|
31
|
-
emmet/builders/matscholar/missing_compositions.py,sha256=RGQOEhfmJ6YMbjD4osLWqs7chdgVLZegXuLXK_crqeQ,8663
|
|
32
|
-
emmet/builders/mobility/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
33
|
-
emmet/builders/mobility/migration_graph.py,sha256=WEXtPSn0UE5Q8mnvJ-T19FB3_LrZ3ojvNyRBs1PXWRg,3923
|
|
34
|
-
emmet/builders/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
35
|
-
emmet/builders/molecules/atomic.py,sha256=DBG_FScwT7YU1GgI69yRrR3_wUoWBwiP1uBvbL7xP3Y,20839
|
|
36
|
-
emmet/builders/molecules/bonds.py,sha256=aHp9U_LX3sZvdTIaZj2T8PG_wTFYqw6nOcYC-4MiI0E,12103
|
|
37
|
-
emmet/builders/molecules/electric.py,sha256=ldoLSfIAjue6YQlyXkgJRXLcfh178goiarjI_f_EtH4,10065
|
|
38
|
-
emmet/builders/molecules/metal_binding.py,sha256=kimYsmQWdmukRRX2_GgVywCNRhNHz_-fp2oMYJTVMrg,23308
|
|
39
|
-
emmet/builders/molecules/orbitals.py,sha256=nIsmx0m6Zi402opHE6OoEljGgQ2714p1Gig8Py1IXrU,10060
|
|
40
|
-
emmet/builders/molecules/redox.py,sha256=52er0zK_IVQ0UYUh7svml-zwlvOtbptz1D8ZYCglfI0,18448
|
|
41
|
-
emmet/builders/molecules/summary.py,sha256=7KHsnc9PBstps6s-hK4mYrWOBHt26_PTPKsCSFw3018,13848
|
|
42
|
-
emmet/builders/molecules/thermo.py,sha256=MutvuYJsU0Hj5Qaa_Z7qnikM6mkPSBPNE4RG8JK4qes,19874
|
|
43
|
-
emmet/builders/molecules/trajectory.py,sha256=oKrmWtKJ6mC0d1uJRE7g72X97kkS7JQ7nMhupVOUEUU,18163
|
|
44
|
-
emmet/builders/molecules/vibration.py,sha256=_FA-tRixghsJdlls6oO9U2abxCHWqWv5SucbxpP5mVQ,9520
|
|
45
|
-
emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
46
|
-
emmet/builders/qchem/molecules.py,sha256=qI8WFOJ69FMPu9hxGzoFR4V3y4qO7UhtzVZwG9AWPpw,26382
|
|
47
|
-
emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
|
|
48
|
-
emmet/builders/vasp/materials.py,sha256=PAqx-_-Z7y4uw87SPJuP9mgeZXIlZe0A2WiA47VFZWw,12929
|
|
49
|
-
emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
|
|
50
|
-
emmet/builders/vasp/task_validator.py,sha256=bmRTDiOWof4rpHVg3ksoxocN9xxieYu7IE-ylMjYOVs,2922
|
|
51
|
-
emmet_builders-0.84.7rc4.dist-info/METADATA,sha256=m6g9bc74b9sUO7K1z3HIWcIRVcTjDPJa337aX9vtqtI,2361
|
|
52
|
-
emmet_builders-0.84.7rc4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
|
|
53
|
-
emmet_builders-0.84.7rc4.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
|
|
54
|
-
emmet_builders-0.84.7rc4.dist-info/RECORD,,
|
|
File without changes
|
|
File without changes
|