emmet-builders 0.83.6__tar.gz → 0.83.6rc2__tar.gz

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Files changed (93) hide show
  1. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/PKG-INFO +1 -1
  2. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/vasp/materials.py +1 -32
  3. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/PKG-INFO +1 -1
  4. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.10.txt +92 -30
  5. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.10_extras.txt +97 -35
  6. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.11.txt +92 -30
  7. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.11_extras.txt +97 -35
  8. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.9.txt +92 -30
  9. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.9_extras.txt +97 -35
  10. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/__init__.py +0 -0
  11. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/abinit/__init__.py +0 -0
  12. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/abinit/phonon.py +0 -0
  13. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/abinit/sound_velocity.py +0 -0
  14. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/feff/__init__.py +0 -0
  15. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/feff/xas.py +0 -0
  16. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/__init__.py +0 -0
  17. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/absorption_spectrum.py +0 -0
  18. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/alloys.py +0 -0
  19. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/basic_descriptors.py +0 -0
  20. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/bonds.py +0 -0
  21. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/chemenv.py +0 -0
  22. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/corrected_entries.py +0 -0
  23. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/dielectric.py +0 -0
  24. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/elasticity.py +0 -0
  25. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/electrodes.py +0 -0
  26. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/electronic_structure.py +0 -0
  27. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/magnetism.py +0 -0
  28. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/ml.py +0 -0
  29. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/optimade.py +0 -0
  30. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/oxidation_states.py +0 -0
  31. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/piezoelectric.py +0 -0
  32. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/provenance.py +0 -0
  33. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/robocrys.py +0 -0
  34. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/similarity.py +0 -0
  35. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/substrates.py +0 -0
  36. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/summary.py +0 -0
  37. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/materials/thermo.py +0 -0
  38. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/matscholar/missing_compositions.py +0 -0
  39. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/mobility/__init__.py +0 -0
  40. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/mobility/migration_graph.py +0 -0
  41. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/__init__.py +0 -0
  42. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/atomic.py +0 -0
  43. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/bonds.py +0 -0
  44. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/metal_binding.py +0 -0
  45. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/orbitals.py +0 -0
  46. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/redox.py +0 -0
  47. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/summary.py +0 -0
  48. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/thermo.py +0 -0
  49. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/molecules/vibration.py +0 -0
  50. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/qchem/__init__.py +0 -0
  51. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/qchem/molecules.py +0 -0
  52. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/settings.py +0 -0
  53. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/utils.py +0 -0
  54. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/vasp/__init__.py +0 -0
  55. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  56. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/vasp/task_validator.py +0 -0
  57. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/SOURCES.txt +0 -0
  58. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/dependency_links.txt +0 -0
  59. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/not-zip-safe +0 -0
  60. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/requires.txt +0 -0
  61. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/top_level.txt +0 -0
  62. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/deployment.txt +0 -0
  63. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/setup.cfg +0 -0
  64. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/setup.py +0 -0
  65. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/__init__.py +0 -0
  66. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/conftest.py +0 -0
  67. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/__init__.py +0 -0
  68. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_atomic.py +0 -0
  69. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_bonds.py +0 -0
  70. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_metal_binding.py +0 -0
  71. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_orbitals.py +0 -0
  72. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_redox.py +0 -0
  73. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_summary.py +0 -0
  74. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_thermo.py +0 -0
  75. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/molecules/test_vibration.py +0 -0
  76. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_absorption.py +0 -0
  77. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_basic_descriptors.py +0 -0
  78. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_chemenv.py +0 -0
  79. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_corrected_entries_thermo.py +0 -0
  80. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_dielectric.py +0 -0
  81. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_elasticity.py +0 -0
  82. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_electronic_structure.py +0 -0
  83. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_magnetism.py +0 -0
  84. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_materials.py +0 -0
  85. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_ml.py +0 -0
  86. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_mobility.py +0 -0
  87. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_oxidation.py +0 -0
  88. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_piezoelectric.py +0 -0
  89. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_qchem.py +0 -0
  90. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_similarity.py +0 -0
  91. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_summary.py +0 -0
  92. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_utils.py +0 -0
  93. {emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/tests/test_vasp.py +0 -0
{emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.6
3
+ Version: 0.83.6rc2
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
{emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet/builders/vasp/materials.py RENAMED
@@ -6,14 +6,9 @@ from typing import Dict, Iterable, Iterator, List, Optional, Union
6
6
  from maggma.builders import Builder
7
7
  from maggma.stores import Store
8
8
  from maggma.utils import grouper
9
- from pymatgen.analysis.elasticity.strain import Deformation
10
- from pymatgen.core.structure import Structure
11
- from pymatgen.transformations.standard_transformations import (
12
- DeformStructureTransformation,
13
- )
14
9
 
15
10
  from emmet.builders.settings import EmmetBuildSettings
16
- from emmet.core.utils import group_structures, jsanitize
11
+ from emmet.core.utils import group_structures, jsanitize, undeform_structure
17
12
  from emmet.core.vasp.calc_types import TaskType
18
13
  from emmet.core.vasp.material import MaterialsDoc
19
14
  from emmet.core.vasp.task_valid import TaskDocument
@@ -343,29 +338,3 @@ class MaterialsBuilder(Builder):
343
338
  for group in grouped_structures:
344
339
  grouped_tasks = [filtered_tasks[struct.index] for struct in group] # type: ignore
345
340
  yield grouped_tasks
346
-
347
-
348
- def undeform_structure(structure: Structure, transformations: Dict) -> Structure:
349
- """
350
- Get the undeformed structure by applying the transformations in a reverse order.
351
-
352
- Args:
353
- structure: deformed structure
354
- transformation: transformation that deforms the structure
355
-
356
- Returns:
357
- undeformed structure
358
- """
359
-
360
- for transformation in reversed(transformations.get("history", [])):
361
- if transformation["@class"] == "DeformStructureTransformation":
362
- deform = Deformation(transformation["deformation"])
363
- dst = DeformStructureTransformation(deform.inv)
364
- structure = dst.apply_transformation(structure)
365
- else:
366
- raise RuntimeError(
367
- "Expect transformation to be `DeformStructureTransformation`; "
368
- f"got {transformation['@class']}"
369
- )
370
-
371
- return structure
{emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/emmet_builders.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.6
3
+ Version: 0.83.6rc2
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
{emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -13,7 +13,10 @@ aiosignal==1.3.1
13
13
  annotated-types==0.6.0
14
14
  # via pydantic
15
15
  anyio==4.3.0
16
- # via starlette
16
+ # via
17
+ # httpx
18
+ # starlette
19
+ # watchfiles
17
20
  ase==3.22.1
18
21
  # via
19
22
  # chgnet
@@ -26,18 +29,21 @@ attrs==23.2.0
26
29
  # aiohttp
27
30
  # jsonschema
28
31
  # referencing
29
- bcrypt==4.1.2
32
+ bcrypt==4.1.3
30
33
  # via paramiko
31
- blinker==1.8.1
34
+ blinker==1.8.2
32
35
  # via flask
33
- boto3==1.34.95
36
+ boto3==1.34.99
34
37
  # via maggma
35
- botocore==1.34.95
38
+ botocore==1.34.99
36
39
  # via
37
40
  # boto3
38
41
  # s3transfer
39
42
  certifi==2024.2.2
40
- # via requests
43
+ # via
44
+ # httpcore
45
+ # httpx
46
+ # requests
41
47
  cffi==1.16.0
42
48
  # via
43
49
  # cryptography
@@ -50,10 +56,13 @@ click==8.1.7
50
56
  # via
51
57
  # flask
52
58
  # mongogrant
59
+ # typer
53
60
  # uvicorn
61
+ colorama==0.4.6
62
+ # via pretty-errors
54
63
  contourpy==1.2.1
55
64
  # via matplotlib
56
- cryptography==42.0.5
65
+ cryptography==42.0.7
57
66
  # via paramiko
58
67
  cycler==0.12.1
59
68
  # via matplotlib
@@ -63,16 +72,23 @@ dgl==2.1.0
63
72
  # via matgl
64
73
  dnspython==2.6.1
65
74
  # via
75
+ # email-validator
66
76
  # maggma
67
77
  # pymongo
68
- emmet-core[all,ml]==0.83.0
78
+ email-validator==2.1.1
79
+ # via fastapi
80
+ emmet-core[all,ml]==0.83.6
69
81
  # via
70
82
  # emmet-builders (setup.py)
71
83
  # mp-api
72
84
  exceptiongroup==1.2.1
73
85
  # via anyio
74
- fastapi==0.110.3
75
- # via maggma
86
+ fastapi==0.111.0
87
+ # via
88
+ # fastapi-cli
89
+ # maggma
90
+ fastapi-cli==0.0.2
91
+ # via fastapi
76
92
  filelock==3.14.0
77
93
  # via
78
94
  # torch
@@ -92,27 +108,38 @@ fsspec[http]==2024.3.1
92
108
  future==1.0.0
93
109
  # via uncertainties
94
110
  h11==0.14.0
95
- # via uvicorn
111
+ # via
112
+ # httpcore
113
+ # uvicorn
96
114
  h5py==3.11.0
97
115
  # via phonopy
116
+ httpcore==1.0.5
117
+ # via httpx
118
+ httptools==0.6.1
119
+ # via uvicorn
120
+ httpx==0.27.0
121
+ # via fastapi
98
122
  idna==3.7
99
123
  # via
100
124
  # anyio
125
+ # email-validator
126
+ # httpx
101
127
  # requests
102
128
  # yarl
103
129
  inflect==7.2.1
104
130
  # via robocrys
105
131
  itsdangerous==2.2.0
106
132
  # via flask
107
- jinja2==3.1.3
133
+ jinja2==3.1.4
108
134
  # via
135
+ # fastapi
109
136
  # flask
110
137
  # torch
111
138
  jmespath==1.0.1
112
139
  # via
113
140
  # boto3
114
141
  # botocore
115
- joblib==1.4.0
142
+ joblib==1.4.2
116
143
  # via
117
144
  # matcalc
118
145
  # pymatgen
@@ -134,6 +161,8 @@ maggma==0.66.0
134
161
  # via
135
162
  # emmet-builders (setup.py)
136
163
  # mp-api
164
+ markdown-it-py==3.0.0
165
+ # via rich
137
166
  markupsafe==2.1.5
138
167
  # via
139
168
  # jinja2
@@ -151,6 +180,8 @@ matplotlib==3.8.4
151
180
  # ase
152
181
  # phonopy
153
182
  # pymatgen
183
+ mdurl==0.1.2
184
+ # via markdown-it-py
154
185
  mongogrant==0.3.3
155
186
  # via maggma
156
187
  mongomock==4.1.2
@@ -237,8 +268,10 @@ nvidia-nvjitlink-cu12==12.4.127
237
268
  # nvidia-cusparse-cu12
238
269
  nvidia-nvtx-cu12==12.1.105
239
270
  # via torch
240
- orjson==3.10.1
241
- # via maggma
271
+ orjson==3.10.3
272
+ # via
273
+ # fastapi
274
+ # maggma
242
275
  packaging==24.0
243
276
  # via
244
277
  # lightning-utilities
@@ -255,12 +288,14 @@ pandas==2.2.2
255
288
  # pymatgen
256
289
  paramiko==3.4.0
257
290
  # via sshtunnel
258
- phonopy==2.22.1
291
+ phonopy==2.23.1
259
292
  # via matcalc
260
293
  pillow==10.3.0
261
294
  # via matplotlib
262
- plotly==5.21.0
295
+ plotly==5.22.0
263
296
  # via pymatgen
297
+ pretty-errors==1.2.25
298
+ # via torchmetrics
264
299
  psutil==5.9.8
265
300
  # via dgl
266
301
  pubchempy==1.0.4
@@ -286,7 +321,9 @@ pydantic-settings==2.2.1
286
321
  # maggma
287
322
  pydash==8.0.1
288
323
  # via maggma
289
- pymatgen==2024.4.13
324
+ pygments==2.18.0
325
+ # via rich
326
+ pymatgen==2024.5.1
290
327
  # via
291
328
  # chgnet
292
329
  # emmet-core
@@ -317,8 +354,12 @@ python-dateutil==2.9.0.post0
317
354
  # matplotlib
318
355
  # pandas
319
356
  python-dotenv==1.0.1
320
- # via pydantic-settings
321
- pytorch-lightning==2.2.3
357
+ # via
358
+ # pydantic-settings
359
+ # uvicorn
360
+ python-multipart==0.0.9
361
+ # via fastapi
362
+ pytorch-lightning==2.2.4
322
363
  # via matgl
323
364
  pytz==2024.1
324
365
  # via pandas
@@ -327,9 +368,10 @@ pyyaml==6.0.1
327
368
  # phonopy
328
369
  # pybtex
329
370
  # pytorch-lightning
330
- pyzmq==26.0.2
371
+ # uvicorn
372
+ pyzmq==26.0.3
331
373
  # via maggma
332
- referencing==0.35.0
374
+ referencing==0.35.1
333
375
  # via
334
376
  # jsonschema
335
377
  # jsonschema-specifications
@@ -341,9 +383,11 @@ requests==2.31.0
341
383
  # mp-api
342
384
  # pymatgen
343
385
  # torchdata
386
+ rich==13.7.1
387
+ # via typer
344
388
  robocrys==0.2.9
345
389
  # via emmet-core
346
- rpds-py==0.18.0
390
+ rpds-py==0.18.1
347
391
  # via
348
392
  # jsonschema
349
393
  # referencing
@@ -371,6 +415,8 @@ sentinels==1.0.0
371
415
  # via mongomock
372
416
  shapely==2.0.4
373
417
  # via pymatgen-analysis-alloys
418
+ shellingham==1.5.4
419
+ # via typer
374
420
  six==1.16.0
375
421
  # via
376
422
  # pybtex
@@ -378,7 +424,9 @@ six==1.16.0
378
424
  smart-open==7.0.4
379
425
  # via mp-api
380
426
  sniffio==1.3.1
381
- # via anyio
427
+ # via
428
+ # anyio
429
+ # httpx
382
430
  spglib==2.4.0
383
431
  # via
384
432
  # phonopy
@@ -396,7 +444,7 @@ sympy==1.12
396
444
  # torch
397
445
  tabulate==0.9.0
398
446
  # via pymatgen
399
- tenacity==8.2.3
447
+ tenacity==8.3.0
400
448
  # via plotly
401
449
  threadpoolctl==3.5.0
402
450
  # via scikit-learn
@@ -409,9 +457,9 @@ torch==2.3.0
409
457
  # torchmetrics
410
458
  torchdata==0.7.1
411
459
  # via dgl
412
- torchmetrics==1.3.2
460
+ torchmetrics==1.4.0
413
461
  # via pytorch-lightning
414
- tqdm==4.66.2
462
+ tqdm==4.66.4
415
463
  # via
416
464
  # dgl
417
465
  # maggma
@@ -422,6 +470,8 @@ triton==2.3.0
422
470
  # via torch
423
471
  typeguard==4.2.1
424
472
  # via inflect
473
+ typer==0.12.3
474
+ # via fastapi-cli
425
475
  typing-extensions==4.11.0
426
476
  # via
427
477
  # anyio
@@ -436,9 +486,12 @@ typing-extensions==4.11.0
436
486
  # pytorch-lightning
437
487
  # torch
438
488
  # typeguard
489
+ # typer
439
490
  # uvicorn
440
491
  tzdata==2024.1
441
492
  # via pandas
493
+ ujson==5.9.0
494
+ # via fastapi
442
495
  uncertainties==3.1.7
443
496
  # via pymatgen
444
497
  urllib3==2.2.1
@@ -446,9 +499,18 @@ urllib3==2.2.1
446
499
  # botocore
447
500
  # requests
448
501
  # torchdata
449
- uvicorn==0.29.0
450
- # via maggma
451
- werkzeug==3.0.2
502
+ uvicorn[standard]==0.29.0
503
+ # via
504
+ # fastapi
505
+ # fastapi-cli
506
+ # maggma
507
+ uvloop==0.19.0
508
+ # via uvicorn
509
+ watchfiles==0.21.0
510
+ # via uvicorn
511
+ websockets==12.0
512
+ # via uvicorn
513
+ werkzeug==3.0.3
452
514
  # via flask
453
515
  wrapt==1.16.0
454
516
  # via smart-open
{emmet-builders-0.83.6 → emmet-builders-0.83.6rc2}/requirements/ubuntu-latest_py3.10_extras.txt RENAMED
@@ -13,7 +13,10 @@ aiosignal==1.3.1
13
13
  annotated-types==0.6.0
14
14
  # via pydantic
15
15
  anyio==4.3.0
16
- # via starlette
16
+ # via
17
+ # httpx
18
+ # starlette
19
+ # watchfiles
17
20
  ase==3.22.1
18
21
  # via
19
22
  # chgnet
@@ -26,20 +29,23 @@ attrs==23.2.0
26
29
  # aiohttp
27
30
  # jsonschema
28
31
  # referencing
29
- bcrypt==4.1.2
32
+ bcrypt==4.1.3
30
33
  # via paramiko
31
- blinker==1.8.1
34
+ blinker==1.8.2
32
35
  # via flask
33
- boto3==1.34.95
36
+ boto3==1.34.99
34
37
  # via maggma
35
- botocore==1.34.95
38
+ botocore==1.34.99
36
39
  # via
37
40
  # boto3
38
41
  # s3transfer
39
42
  bracex==2.4
40
43
  # via wcmatch
41
44
  certifi==2024.2.2
42
- # via requests
45
+ # via
46
+ # httpcore
47
+ # httpx
48
+ # requests
43
49
  cffi==1.16.0
44
50
  # via
45
51
  # cryptography
@@ -56,14 +62,17 @@ click==8.1.7
56
62
  # mkdocs
57
63
  # mkdocstrings
58
64
  # mongogrant
65
+ # typer
59
66
  # uvicorn
60
67
  colorama==0.4.6
61
- # via griffe
68
+ # via
69
+ # griffe
70
+ # pretty-errors
62
71
  contourpy==1.2.1
63
72
  # via matplotlib
64
- coverage[toml]==7.5.0
73
+ coverage[toml]==7.5.1
65
74
  # via pytest-cov
66
- cryptography==42.0.5
75
+ cryptography==42.0.7
67
76
  # via paramiko
68
77
  csscompressor==0.9.5
69
78
  # via mkdocs-minify-plugin
@@ -77,9 +86,12 @@ distlib==0.3.8
77
86
  # via virtualenv
78
87
  dnspython==2.6.1
79
88
  # via
89
+ # email-validator
80
90
  # maggma
81
91
  # pymongo
82
- emmet-core[all,ml]==0.83.0
92
+ email-validator==2.1.1
93
+ # via fastapi
94
+ emmet-core[all,ml]==0.83.6
83
95
  # via
84
96
  # emmet-builders (setup.py)
85
97
  # mp-api
@@ -87,8 +99,12 @@ exceptiongroup==1.2.1
87
99
  # via
88
100
  # anyio
89
101
  # pytest
90
- fastapi==0.110.3
91
- # via maggma
102
+ fastapi==0.111.0
103
+ # via
104
+ # fastapi-cli
105
+ # maggma
106
+ fastapi-cli==0.0.2
107
+ # via fastapi
92
108
  filelock==3.14.0
93
109
  # via
94
110
  # torch
@@ -115,16 +131,26 @@ ghp-import==2.1.0
115
131
  griffe==0.44.0
116
132
  # via mkdocstrings-python
117
133
  h11==0.14.0
118
- # via uvicorn
134
+ # via
135
+ # httpcore
136
+ # uvicorn
119
137
  h5py==3.11.0
120
138
  # via phonopy
121
139
  htmlmin2==0.1.13
122
140
  # via mkdocs-minify-plugin
141
+ httpcore==1.0.5
142
+ # via httpx
143
+ httptools==0.6.1
144
+ # via uvicorn
145
+ httpx==0.27.0
146
+ # via fastapi
123
147
  identify==2.5.36
124
148
  # via pre-commit
125
149
  idna==3.7
126
150
  # via
127
151
  # anyio
152
+ # email-validator
153
+ # httpx
128
154
  # requests
129
155
  # yarl
130
156
  inflect==7.2.1
@@ -133,9 +159,10 @@ iniconfig==2.0.0
133
159
  # via pytest
134
160
  itsdangerous==2.2.0
135
161
  # via flask
136
- jinja2==3.1.3
162
+ jinja2==3.1.4
137
163
  # via
138
164
  # emmet-builders (setup.py)
165
+ # fastapi
139
166
  # flask
140
167
  # mkdocs
141
168
  # mkdocs-material
@@ -145,7 +172,7 @@ jmespath==1.0.1
145
172
  # via
146
173
  # boto3
147
174
  # botocore
148
- joblib==1.4.0
175
+ joblib==1.4.2
149
176
  # via
150
177
  # matcalc
151
178
  # pymatgen
@@ -178,6 +205,8 @@ markdown==3.6
178
205
  # mkdocs-material
179
206
  # mkdocstrings
180
207
  # pymdown-extensions
208
+ markdown-it-py==3.0.0
209
+ # via rich
181
210
  markupsafe==2.1.5
182
211
  # via
183
212
  # jinja2
@@ -200,6 +229,8 @@ matplotlib==3.8.4
200
229
  # pymatgen
201
230
  mccabe==0.7.0
202
231
  # via flake8
232
+ mdurl==0.1.2
233
+ # via markdown-it-py
203
234
  mergedeep==1.3.4
204
235
  # via
205
236
  # mkdocs
@@ -229,7 +260,7 @@ mkdocs-material-extensions==1.3.1
229
260
  # mkdocs-material
230
261
  mkdocs-minify-plugin==0.8.0
231
262
  # via emmet-builders (setup.py)
232
- mkdocstrings[python]==0.25.0
263
+ mkdocstrings[python]==0.25.1
233
264
  # via
234
265
  # emmet-builders (setup.py)
235
266
  # mkdocstrings-python
@@ -331,8 +362,10 @@ nvidia-nvjitlink-cu12==12.4.127
331
362
  # nvidia-cusparse-cu12
332
363
  nvidia-nvtx-cu12==12.1.105
333
364
  # via torch
334
- orjson==3.10.1
335
- # via maggma
365
+ orjson==3.10.3
366
+ # via
367
+ # fastapi
368
+ # maggma
336
369
  packaging==24.0
337
370
  # via
338
371
  # lightning-utilities
@@ -353,7 +386,7 @@ paramiko==3.4.0
353
386
  # via sshtunnel
354
387
  pathspec==0.12.1
355
388
  # via mkdocs
356
- phonopy==2.22.1
389
+ phonopy==2.23.1
357
390
  # via matcalc
358
391
  pillow==10.3.0
359
392
  # via matplotlib
@@ -362,12 +395,14 @@ platformdirs==4.2.1
362
395
  # mkdocs-get-deps
363
396
  # mkdocstrings
364
397
  # virtualenv
365
- plotly==5.21.0
398
+ plotly==5.22.0
366
399
  # via pymatgen
367
400
  pluggy==1.5.0
368
401
  # via pytest
369
402
  pre-commit==3.7.0
370
403
  # via emmet-builders (setup.py)
404
+ pretty-errors==1.2.25
405
+ # via torchmetrics
371
406
  psutil==5.9.8
372
407
  # via dgl
373
408
  pubchempy==1.0.4
@@ -401,9 +436,11 @@ pydocstyle==6.3.0
401
436
  # via emmet-builders (setup.py)
402
437
  pyflakes==3.2.0
403
438
  # via flake8
404
- pygments==2.17.2
405
- # via mkdocs-material
406
- pymatgen==2024.4.13
439
+ pygments==2.18.0
440
+ # via
441
+ # mkdocs-material
442
+ # rich
443
+ pymatgen==2024.5.1
407
444
  # via
408
445
  # chgnet
409
446
  # emmet-core
@@ -445,8 +482,12 @@ python-dateutil==2.9.0.post0
445
482
  # matplotlib
446
483
  # pandas
447
484
  python-dotenv==1.0.1
448
- # via pydantic-settings
449
- pytorch-lightning==2.2.3
485
+ # via
486
+ # pydantic-settings
487
+ # uvicorn
488
+ python-multipart==0.0.9
489
+ # via fastapi
490
+ pytorch-lightning==2.2.4
450
491
  # via matgl
451
492
  pytz==2024.1
452
493
  # via pandas
@@ -461,11 +502,12 @@ pyyaml==6.0.1
461
502
  # pymdown-extensions
462
503
  # pytorch-lightning
463
504
  # pyyaml-env-tag
505
+ # uvicorn
464
506
  pyyaml-env-tag==0.1
465
507
  # via mkdocs
466
- pyzmq==26.0.2
508
+ pyzmq==26.0.3
467
509
  # via maggma
468
- referencing==0.35.0
510
+ referencing==0.35.1
469
511
  # via
470
512
  # jsonschema
471
513
  # jsonschema-specifications
@@ -477,9 +519,11 @@ requests==2.31.0
477
519
  # mp-api
478
520
  # pymatgen
479
521
  # torchdata
522
+ rich==13.7.1
523
+ # via typer
480
524
  robocrys==0.2.9
481
525
  # via emmet-core
482
- rpds-py==0.18.0
526
+ rpds-py==0.18.1
483
527
  # via
484
528
  # jsonschema
485
529
  # referencing
@@ -507,6 +551,8 @@ sentinels==1.0.0
507
551
  # via mongomock
508
552
  shapely==2.0.4
509
553
  # via pymatgen-analysis-alloys
554
+ shellingham==1.5.4
555
+ # via typer
510
556
  six==1.16.0
511
557
  # via
512
558
  # livereload
@@ -515,7 +561,9 @@ six==1.16.0
515
561
  smart-open==7.0.4
516
562
  # via mp-api
517
563
  sniffio==1.3.1
518
- # via anyio
564
+ # via
565
+ # anyio
566
+ # httpx
519
567
  snowballstemmer==2.2.0
520
568
  # via pydocstyle
521
569
  spglib==2.4.0
@@ -535,7 +583,7 @@ sympy==1.12
535
583
  # torch
536
584
  tabulate==0.9.0
537
585
  # via pymatgen
538
- tenacity==8.2.3
586
+ tenacity==8.3.0
539
587
  # via plotly
540
588
  threadpoolctl==3.5.0
541
589
  # via scikit-learn
@@ -553,11 +601,11 @@ torch==2.3.0
553
601
  # torchmetrics
554
602
  torchdata==0.7.1
555
603
  # via dgl
556
- torchmetrics==1.3.2
604
+ torchmetrics==1.4.0
557
605
  # via pytorch-lightning
558
606
  tornado==6.4
559
607
  # via livereload
560
- tqdm==4.66.2
608
+ tqdm==4.66.4
561
609
  # via
562
610
  # dgl
563
611
  # maggma
@@ -568,6 +616,8 @@ triton==2.3.0
568
616
  # via torch
569
617
  typeguard==4.2.1
570
618
  # via inflect
619
+ typer==0.12.3
620
+ # via fastapi-cli
571
621
  types-requests==2.31.0.20240406
572
622
  # via emmet-builders (setup.py)
573
623
  types-setuptools==69.5.0.20240423
@@ -587,9 +637,12 @@ typing-extensions==4.11.0
587
637
  # pytorch-lightning
588
638
  # torch
589
639
  # typeguard
640
+ # typer
590
641
  # uvicorn
591
642
  tzdata==2024.1
592
643
  # via pandas
644
+ ujson==5.9.0
645
+ # via fastapi
593
646
  uncertainties==3.1.7
594
647
  # via pymatgen
595
648
  urllib3==2.2.1
@@ -598,15 +651,24 @@ urllib3==2.2.1
598
651
  # requests
599
652
  # torchdata
600
653
  # types-requests
601
- uvicorn==0.29.0
602
- # via maggma
654
+ uvicorn[standard]==0.29.0
655
+ # via
656
+ # fastapi
657
+ # fastapi-cli
658
+ # maggma
659
+ uvloop==0.19.0
660
+ # via uvicorn
603
661
  virtualenv==20.26.1
604
662
  # via pre-commit
605
663
  watchdog==4.0.0
606
664
  # via mkdocs
665
+ watchfiles==0.21.0
666
+ # via uvicorn
607
667
  wcmatch==8.5.1
608
668
  # via mkdocs-awesome-pages-plugin
609
- werkzeug==3.0.2
669
+ websockets==12.0
670
+ # via uvicorn
671
+ werkzeug==3.0.3
610
672
  # via flask
611
673
  wincertstore==0.2
612
674
  # via emmet-builders (setup.py)