emmet-builders 0.83.6rc3__tar.gz → 0.83.8__tar.gz

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Files changed (94) hide show
  1. emmet-builders-0.83.8/MANIFEST.in +1 -0
  2. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/PKG-INFO +2 -1
  3. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/vasp/task_validator.py +1 -1
  4. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/PKG-INFO +2 -1
  5. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/SOURCES.txt +1 -0
  6. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/requires.txt +3 -1
  7. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.10.txt +22 -28
  8. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.10_extras.txt +33 -39
  9. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.11.txt +22 -28
  10. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.11_extras.txt +33 -39
  11. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.9.txt +23 -29
  12. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.9_extras.txt +33 -39
  13. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/setup.py +2 -2
  14. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/__init__.py +0 -0
  15. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/abinit/__init__.py +0 -0
  16. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/abinit/phonon.py +0 -0
  17. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/abinit/sound_velocity.py +0 -0
  18. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/feff/__init__.py +0 -0
  19. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/feff/xas.py +0 -0
  20. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/__init__.py +0 -0
  21. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/absorption_spectrum.py +0 -0
  22. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/alloys.py +0 -0
  23. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/basic_descriptors.py +0 -0
  24. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/bonds.py +0 -0
  25. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/chemenv.py +0 -0
  26. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/corrected_entries.py +0 -0
  27. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/dielectric.py +0 -0
  28. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/elasticity.py +0 -0
  29. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/electrodes.py +0 -0
  30. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/electronic_structure.py +0 -0
  31. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/magnetism.py +0 -0
  32. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/ml.py +0 -0
  33. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/optimade.py +0 -0
  34. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/oxidation_states.py +0 -0
  35. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/piezoelectric.py +0 -0
  36. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/provenance.py +0 -0
  37. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/robocrys.py +0 -0
  38. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/similarity.py +0 -0
  39. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/substrates.py +0 -0
  40. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/summary.py +0 -0
  41. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/materials/thermo.py +0 -0
  42. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/matscholar/missing_compositions.py +0 -0
  43. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/mobility/__init__.py +0 -0
  44. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/mobility/migration_graph.py +0 -0
  45. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/__init__.py +0 -0
  46. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/atomic.py +0 -0
  47. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/bonds.py +0 -0
  48. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/metal_binding.py +0 -0
  49. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/orbitals.py +0 -0
  50. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/redox.py +0 -0
  51. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/summary.py +0 -0
  52. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/thermo.py +0 -0
  53. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/molecules/vibration.py +0 -0
  54. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/qchem/__init__.py +0 -0
  55. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/qchem/molecules.py +0 -0
  56. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/settings.py +0 -0
  57. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/utils.py +0 -0
  58. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/vasp/__init__.py +0 -0
  59. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/vasp/materials.py +0 -0
  60. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  61. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/dependency_links.txt +0 -0
  62. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/not-zip-safe +0 -0
  63. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/top_level.txt +0 -0
  64. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/deployment.txt +0 -0
  65. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/setup.cfg +0 -0
  66. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/__init__.py +0 -0
  67. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/conftest.py +0 -0
  68. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/__init__.py +0 -0
  69. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_atomic.py +0 -0
  70. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_bonds.py +0 -0
  71. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_metal_binding.py +0 -0
  72. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_orbitals.py +0 -0
  73. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_redox.py +0 -0
  74. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_summary.py +0 -0
  75. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_thermo.py +0 -0
  76. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/molecules/test_vibration.py +0 -0
  77. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_absorption.py +0 -0
  78. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_basic_descriptors.py +0 -0
  79. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_chemenv.py +0 -0
  80. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_corrected_entries_thermo.py +0 -0
  81. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_dielectric.py +0 -0
  82. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_elasticity.py +0 -0
  83. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_electronic_structure.py +0 -0
  84. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_magnetism.py +0 -0
  85. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_materials.py +0 -0
  86. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_ml.py +0 -0
  87. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_mobility.py +0 -0
  88. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_oxidation.py +0 -0
  89. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_piezoelectric.py +0 -0
  90. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_qchem.py +0 -0
  91. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_similarity.py +0 -0
  92. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_summary.py +0 -0
  93. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_utils.py +0 -0
  94. {emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/tests/test_vasp.py +0 -0
emmet-builders-0.83.8/MANIFEST.in ADDED
@@ -0,0 +1 @@
1
+ include emmet/builders/vasp/mp_potcar_stats.json.gz
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.6rc3
3
+ Version: 0.83.8
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -11,6 +11,7 @@ Requires-Python: >=3.9
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11
  Description-Content-Type: text/markdown
12
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  Provides-Extra: test
13
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  Provides-Extra: docs
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+ Provides-Extra: ml
14
15
 
15
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  # ![Emmet](docs/images/logo_w_text.svg)
16
17
 
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet/builders/vasp/task_validator.py RENAMED
@@ -39,7 +39,7 @@ class TaskValidator(MapBuilder):
39
39
  # Set up potcar cache if appropriate
40
40
  if self.settings.VASP_VALIDATE_POTCAR_STATS:
41
41
  if not self.potcar_stats:
42
- self.potcar_stats = get_potcar_stats(strict=False)
42
+ self.potcar_stats = get_potcar_stats(method="stored")
43
43
  else:
44
44
  self.potcar_stats = None
45
45
 
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.6rc3
3
+ Version: 0.83.8
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -11,6 +11,7 @@ Requires-Python: >=3.9
11
11
  Description-Content-Type: text/markdown
12
12
  Provides-Extra: test
13
13
  Provides-Extra: docs
14
+ Provides-Extra: ml
14
15
 
15
16
  # ![Emmet](docs/images/logo_w_text.svg)
16
17
 
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/SOURCES.txt RENAMED
@@ -1,3 +1,4 @@
1
+ MANIFEST.in
1
2
  setup.py
2
3
  emmet/builders/__init__.py
3
4
  emmet/builders/settings.py
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/emmet_builders.egg-info/requires.txt RENAMED
@@ -1,5 +1,4 @@
1
1
  emmet-core[all]
2
- emmet-core[ml]
3
2
  maggma>=0.57.6
4
3
  matminer>=0.9.1
5
4
 
@@ -15,6 +14,9 @@ mkdocstrings[python]
15
14
  livereload
16
15
  jinja2
17
16
 
17
+ [ml]
18
+ emmet-core[ml]
19
+
18
20
  [test]
19
21
  pre-commit
20
22
  pytest
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -10,7 +10,7 @@ aioitertools==0.11.0
10
10
  # via maggma
11
11
  aiosignal==1.3.1
12
12
  # via aiohttp
13
- annotated-types==0.6.0
13
+ annotated-types==0.7.0
14
14
  # via pydantic
15
15
  anyio==4.3.0
16
16
  # via
@@ -33,9 +33,9 @@ bcrypt==4.1.3
33
33
  # via paramiko
34
34
  blinker==1.8.2
35
35
  # via flask
36
- boto3==1.34.99
36
+ boto3==1.34.112
37
37
  # via maggma
38
- botocore==1.34.99
38
+ botocore==1.34.112
39
39
  # via
40
40
  # boto3
41
41
  # s3transfer
@@ -58,8 +58,6 @@ click==8.1.7
58
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  # mongogrant
59
59
  # typer
60
60
  # uvicorn
61
- colorama==0.4.6
62
- # via pretty-errors
63
61
  contourpy==1.2.1
64
62
  # via matplotlib
65
63
  cryptography==42.0.7
@@ -84,10 +82,8 @@ emmet-core[all,ml]==0.83.6
84
82
  exceptiongroup==1.2.1
85
83
  # via anyio
86
84
  fastapi==0.111.0
87
- # via
88
- # fastapi-cli
89
- # maggma
90
- fastapi-cli==0.0.2
85
+ # via maggma
86
+ fastapi-cli==0.0.4
91
87
  # via fastapi
92
88
  filelock==3.14.0
93
89
  # via
@@ -101,7 +97,7 @@ frozenlist==1.4.1
101
97
  # via
102
98
  # aiohttp
103
99
  # aiosignal
104
- fsspec[http]==2024.3.1
100
+ fsspec[http]==2024.5.0
105
101
  # via
106
102
  # pytorch-lightning
107
103
  # torch
@@ -157,7 +153,7 @@ lightning-utilities==0.11.2
157
153
  # via
158
154
  # pytorch-lightning
159
155
  # torchmetrics
160
- maggma==0.66.0
156
+ maggma==0.67.0
161
157
  # via
162
158
  # emmet-builders (setup.py)
163
159
  # mp-api
@@ -169,13 +165,13 @@ markupsafe==2.1.5
169
165
  # werkzeug
170
166
  matcalc==0.0.4
171
167
  # via emmet-core
172
- matgl==1.0.0
168
+ matgl==1.1.1
173
169
  # via emmet-core
174
170
  matminer==0.9.2
175
171
  # via
176
172
  # emmet-builders (setup.py)
177
173
  # robocrys
178
- matplotlib==3.8.4
174
+ matplotlib==3.9.0
179
175
  # via
180
176
  # ase
181
177
  # phonopy
@@ -186,7 +182,7 @@ mongogrant==0.3.3
186
182
  # via maggma
187
183
  mongomock==4.1.2
188
184
  # via maggma
189
- monty==2024.4.17
185
+ monty==2024.5.15
190
186
  # via
191
187
  # emmet-core
192
188
  # maggma
@@ -260,9 +256,9 @@ nvidia-cusparse-cu12==12.1.0.106
260
256
  # torch
261
257
  nvidia-ml-py3==7.352.0
262
258
  # via chgnet
263
- nvidia-nccl-cu12==2.20.5
259
+ nvidia-nccl-cu12==2.19.3
264
260
  # via torch
265
- nvidia-nvjitlink-cu12==12.4.127
261
+ nvidia-nvjitlink-cu12==12.5.40
266
262
  # via
267
263
  # nvidia-cusolver-cu12
268
264
  # nvidia-cusparse-cu12
@@ -294,8 +290,6 @@ pillow==10.3.0
294
290
  # via matplotlib
295
291
  plotly==5.22.0
296
292
  # via pymatgen
297
- pretty-errors==1.2.25
298
- # via torchmetrics
299
293
  psutil==5.9.8
300
294
  # via dgl
301
295
  pubchempy==1.0.4
@@ -312,6 +306,7 @@ pydantic==2.7.1
312
306
  # emmet-core
313
307
  # fastapi
314
308
  # maggma
309
+ # matgl
315
310
  # pydantic-settings
316
311
  pydantic-core==2.18.2
317
312
  # via pydantic
@@ -338,7 +333,7 @@ pymatgen-analysis-alloys==0.0.6
338
333
  # via emmet-core
339
334
  pymatgen-analysis-diffusion==2023.8.15
340
335
  # via emmet-core
341
- pymongo==4.7.1
336
+ pymongo==4.7.2
342
337
  # via
343
338
  # maggma
344
339
  # matminer
@@ -359,7 +354,7 @@ python-dotenv==1.0.1
359
354
  # uvicorn
360
355
  python-multipart==0.0.9
361
356
  # via fastapi
362
- pytorch-lightning==2.2.4
357
+ pytorch-lightning==2.2.5
363
358
  # via matgl
364
359
  pytz==2024.1
365
360
  # via pandas
@@ -375,7 +370,7 @@ referencing==0.35.1
375
370
  # via
376
371
  # jsonschema
377
372
  # jsonschema-specifications
378
- requests==2.31.0
373
+ requests==2.32.2
379
374
  # via
380
375
  # dgl
381
376
  # matminer
@@ -400,9 +395,9 @@ ruamel-yaml-clib==0.2.8
400
395
  # via ruamel-yaml
401
396
  s3transfer==0.10.1
402
397
  # via boto3
403
- scikit-learn==1.4.2
398
+ scikit-learn==1.5.0
404
399
  # via matminer
405
- scipy==1.13.0
400
+ scipy==1.13.1
406
401
  # via
407
402
  # ase
408
403
  # dgl
@@ -448,7 +443,7 @@ tenacity==8.3.0
448
443
  # via plotly
449
444
  threadpoolctl==3.5.0
450
445
  # via scikit-learn
451
- torch==2.3.0
446
+ torch==2.2.1
452
447
  # via
453
448
  # chgnet
454
449
  # matgl
@@ -457,7 +452,7 @@ torch==2.3.0
457
452
  # torchmetrics
458
453
  torchdata==0.7.1
459
454
  # via dgl
460
- torchmetrics==1.4.0
455
+ torchmetrics==1.4.0.post0
461
456
  # via pytorch-lightning
462
457
  tqdm==4.66.4
463
458
  # via
@@ -466,7 +461,7 @@ tqdm==4.66.4
466
461
  # matminer
467
462
  # pymatgen
468
463
  # pytorch-lightning
469
- triton==2.3.0
464
+ triton==2.2.0
470
465
  # via torch
471
466
  typeguard==4.2.1
472
467
  # via inflect
@@ -490,7 +485,7 @@ typing-extensions==4.11.0
490
485
  # uvicorn
491
486
  tzdata==2024.1
492
487
  # via pandas
493
- ujson==5.9.0
488
+ ujson==5.10.0
494
489
  # via fastapi
495
490
  uncertainties==3.1.7
496
491
  # via pymatgen
@@ -502,7 +497,6 @@ urllib3==2.2.1
502
497
  uvicorn[standard]==0.29.0
503
498
  # via
504
499
  # fastapi
505
- # fastapi-cli
506
500
  # maggma
507
501
  uvloop==0.19.0
508
502
  # via uvicorn
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.10_extras.txt RENAMED
@@ -10,7 +10,7 @@ aioitertools==0.11.0
10
10
  # via maggma
11
11
  aiosignal==1.3.1
12
12
  # via aiohttp
13
- annotated-types==0.6.0
13
+ annotated-types==0.7.0
14
14
  # via pydantic
15
15
  anyio==4.3.0
16
16
  # via
@@ -33,9 +33,9 @@ bcrypt==4.1.3
33
33
  # via paramiko
34
34
  blinker==1.8.2
35
35
  # via flask
36
- boto3==1.34.99
36
+ boto3==1.34.112
37
37
  # via maggma
38
- botocore==1.34.99
38
+ botocore==1.34.112
39
39
  # via
40
40
  # boto3
41
41
  # s3transfer
@@ -65,9 +65,7 @@ click==8.1.7
65
65
  # typer
66
66
  # uvicorn
67
67
  colorama==0.4.6
68
- # via
69
- # griffe
70
- # pretty-errors
68
+ # via griffe
71
69
  contourpy==1.2.1
72
70
  # via matplotlib
73
71
  coverage[toml]==7.5.1
@@ -100,10 +98,8 @@ exceptiongroup==1.2.1
100
98
  # anyio
101
99
  # pytest
102
100
  fastapi==0.111.0
103
- # via
104
- # fastapi-cli
105
- # maggma
106
- fastapi-cli==0.0.2
101
+ # via maggma
102
+ fastapi-cli==0.0.4
107
103
  # via fastapi
108
104
  filelock==3.14.0
109
105
  # via
@@ -120,7 +116,7 @@ frozenlist==1.4.1
120
116
  # via
121
117
  # aiohttp
122
118
  # aiosignal
123
- fsspec[http]==2024.3.1
119
+ fsspec[http]==2024.5.0
124
120
  # via
125
121
  # pytorch-lightning
126
122
  # torch
@@ -128,7 +124,7 @@ future==1.0.0
128
124
  # via uncertainties
129
125
  ghp-import==2.1.0
130
126
  # via mkdocs
131
- griffe==0.44.0
127
+ griffe==0.45.2
132
128
  # via mkdocstrings-python
133
129
  h11==0.14.0
134
130
  # via
@@ -194,7 +190,7 @@ lightning-utilities==0.11.2
194
190
  # torchmetrics
195
191
  livereload==2.6.3
196
192
  # via emmet-builders (setup.py)
197
- maggma==0.66.0
193
+ maggma==0.67.0
198
194
  # via
199
195
  # emmet-builders (setup.py)
200
196
  # mp-api
@@ -216,13 +212,13 @@ markupsafe==2.1.5
216
212
  # werkzeug
217
213
  matcalc==0.0.4
218
214
  # via emmet-core
219
- matgl==1.0.0
215
+ matgl==1.1.1
220
216
  # via emmet-core
221
217
  matminer==0.9.2
222
218
  # via
223
219
  # emmet-builders (setup.py)
224
220
  # robocrys
225
- matplotlib==3.8.4
221
+ matplotlib==3.9.0
226
222
  # via
227
223
  # ase
228
224
  # phonopy
@@ -264,13 +260,13 @@ mkdocstrings[python]==0.25.1
264
260
  # via
265
261
  # emmet-builders (setup.py)
266
262
  # mkdocstrings-python
267
- mkdocstrings-python==1.10.0
263
+ mkdocstrings-python==1.10.3
268
264
  # via mkdocstrings
269
265
  mongogrant==0.3.3
270
266
  # via maggma
271
267
  mongomock==4.1.2
272
268
  # via maggma
273
- monty==2024.4.17
269
+ monty==2024.5.15
274
270
  # via
275
271
  # emmet-core
276
272
  # maggma
@@ -354,9 +350,9 @@ nvidia-cusparse-cu12==12.1.0.106
354
350
  # torch
355
351
  nvidia-ml-py3==7.352.0
356
352
  # via chgnet
357
- nvidia-nccl-cu12==2.20.5
353
+ nvidia-nccl-cu12==2.19.3
358
354
  # via torch
359
- nvidia-nvjitlink-cu12==12.4.127
355
+ nvidia-nvjitlink-cu12==12.5.40
360
356
  # via
361
357
  # nvidia-cusolver-cu12
362
358
  # nvidia-cusparse-cu12
@@ -390,7 +386,7 @@ phonopy==2.23.1
390
386
  # via matcalc
391
387
  pillow==10.3.0
392
388
  # via matplotlib
393
- platformdirs==4.2.1
389
+ platformdirs==4.2.2
394
390
  # via
395
391
  # mkdocs-get-deps
396
392
  # mkdocstrings
@@ -399,10 +395,8 @@ plotly==5.22.0
399
395
  # via pymatgen
400
396
  pluggy==1.5.0
401
397
  # via pytest
402
- pre-commit==3.7.0
398
+ pre-commit==3.7.1
403
399
  # via emmet-builders (setup.py)
404
- pretty-errors==1.2.25
405
- # via torchmetrics
406
400
  psutil==5.9.8
407
401
  # via dgl
408
402
  pubchempy==1.0.4
@@ -423,6 +417,7 @@ pydantic==2.7.1
423
417
  # emmet-core
424
418
  # fastapi
425
419
  # maggma
420
+ # matgl
426
421
  # pydantic-settings
427
422
  pydantic-core==2.18.2
428
423
  # via pydantic
@@ -459,7 +454,7 @@ pymdown-extensions==10.8.1
459
454
  # via
460
455
  # mkdocs-material
461
456
  # mkdocstrings
462
- pymongo==4.7.1
457
+ pymongo==4.7.2
463
458
  # via
464
459
  # maggma
465
460
  # matminer
@@ -468,7 +463,7 @@ pynacl==1.5.0
468
463
  # via paramiko
469
464
  pyparsing==3.1.2
470
465
  # via matplotlib
471
- pytest==8.2.0
466
+ pytest==8.2.1
472
467
  # via
473
468
  # emmet-builders (setup.py)
474
469
  # pytest-cov
@@ -487,7 +482,7 @@ python-dotenv==1.0.1
487
482
  # uvicorn
488
483
  python-multipart==0.0.9
489
484
  # via fastapi
490
- pytorch-lightning==2.2.4
485
+ pytorch-lightning==2.2.5
491
486
  # via matgl
492
487
  pytz==2024.1
493
488
  # via pandas
@@ -511,7 +506,7 @@ referencing==0.35.1
511
506
  # via
512
507
  # jsonschema
513
508
  # jsonschema-specifications
514
- requests==2.31.0
509
+ requests==2.32.2
515
510
  # via
516
511
  # dgl
517
512
  # matminer
@@ -536,9 +531,9 @@ ruamel-yaml-clib==0.2.8
536
531
  # via ruamel-yaml
537
532
  s3transfer==0.10.1
538
533
  # via boto3
539
- scikit-learn==1.4.2
534
+ scikit-learn==1.5.0
540
535
  # via matminer
541
- scipy==1.13.0
536
+ scipy==1.13.1
542
537
  # via
543
538
  # ase
544
539
  # dgl
@@ -592,7 +587,7 @@ tomli==2.0.1
592
587
  # coverage
593
588
  # mypy
594
589
  # pytest
595
- torch==2.3.0
590
+ torch==2.2.1
596
591
  # via
597
592
  # chgnet
598
593
  # matgl
@@ -601,7 +596,7 @@ torch==2.3.0
601
596
  # torchmetrics
602
597
  torchdata==0.7.1
603
598
  # via dgl
604
- torchmetrics==1.4.0
599
+ torchmetrics==1.4.0.post0
605
600
  # via pytorch-lightning
606
601
  tornado==6.4
607
602
  # via livereload
@@ -612,15 +607,15 @@ tqdm==4.66.4
612
607
  # matminer
613
608
  # pymatgen
614
609
  # pytorch-lightning
615
- triton==2.3.0
610
+ triton==2.2.0
616
611
  # via torch
617
612
  typeguard==4.2.1
618
613
  # via inflect
619
614
  typer==0.12.3
620
615
  # via fastapi-cli
621
- types-requests==2.31.0.20240406
616
+ types-requests==2.32.0.20240523
622
617
  # via emmet-builders (setup.py)
623
- types-setuptools==69.5.0.20240423
618
+ types-setuptools==70.0.0.20240523
624
619
  # via emmet-builders (setup.py)
625
620
  typing-extensions==4.11.0
626
621
  # via
@@ -641,7 +636,7 @@ typing-extensions==4.11.0
641
636
  # uvicorn
642
637
  tzdata==2024.1
643
638
  # via pandas
644
- ujson==5.9.0
639
+ ujson==5.10.0
645
640
  # via fastapi
646
641
  uncertainties==3.1.7
647
642
  # via pymatgen
@@ -654,17 +649,16 @@ urllib3==2.2.1
654
649
  uvicorn[standard]==0.29.0
655
650
  # via
656
651
  # fastapi
657
- # fastapi-cli
658
652
  # maggma
659
653
  uvloop==0.19.0
660
654
  # via uvicorn
661
- virtualenv==20.26.1
655
+ virtualenv==20.26.2
662
656
  # via pre-commit
663
- watchdog==4.0.0
657
+ watchdog==4.0.1
664
658
  # via mkdocs
665
659
  watchfiles==0.21.0
666
660
  # via uvicorn
667
- wcmatch==8.5.1
661
+ wcmatch==8.5.2
668
662
  # via mkdocs-awesome-pages-plugin
669
663
  websockets==12.0
670
664
  # via uvicorn
{emmet-builders-0.83.6rc3 → emmet-builders-0.83.8}/requirements/ubuntu-latest_py3.11.txt RENAMED
@@ -10,7 +10,7 @@ aioitertools==0.11.0
10
10
  # via maggma
11
11
  aiosignal==1.3.1
12
12
  # via aiohttp
13
- annotated-types==0.6.0
13
+ annotated-types==0.7.0
14
14
  # via pydantic
15
15
  anyio==4.3.0
16
16
  # via
@@ -31,9 +31,9 @@ bcrypt==4.1.3
31
31
  # via paramiko
32
32
  blinker==1.8.2
33
33
  # via flask
34
- boto3==1.34.99
34
+ boto3==1.34.112
35
35
  # via maggma
36
- botocore==1.34.99
36
+ botocore==1.34.112
37
37
  # via
38
38
  # boto3
39
39
  # s3transfer
@@ -56,8 +56,6 @@ click==8.1.7
56
56
  # mongogrant
57
57
  # typer
58
58
  # uvicorn
59
- colorama==0.4.6
60
- # via pretty-errors
61
59
  contourpy==1.2.1
62
60
  # via matplotlib
63
61
  cryptography==42.0.7
@@ -80,10 +78,8 @@ emmet-core[all,ml]==0.83.6
80
78
  # emmet-builders (setup.py)
81
79
  # mp-api
82
80
  fastapi==0.111.0
83
- # via
84
- # fastapi-cli
85
- # maggma
86
- fastapi-cli==0.0.2
81
+ # via maggma
82
+ fastapi-cli==0.0.4
87
83
  # via fastapi
88
84
  filelock==3.14.0
89
85
  # via
@@ -97,7 +93,7 @@ frozenlist==1.4.1
97
93
  # via
98
94
  # aiohttp
99
95
  # aiosignal
100
- fsspec[http]==2024.3.1
96
+ fsspec[http]==2024.5.0
101
97
  # via
102
98
  # pytorch-lightning
103
99
  # torch
@@ -153,7 +149,7 @@ lightning-utilities==0.11.2
153
149
  # via
154
150
  # pytorch-lightning
155
151
  # torchmetrics
156
- maggma==0.66.0
152
+ maggma==0.67.0
157
153
  # via
158
154
  # emmet-builders (setup.py)
159
155
  # mp-api
@@ -165,13 +161,13 @@ markupsafe==2.1.5
165
161
  # werkzeug
166
162
  matcalc==0.0.4
167
163
  # via emmet-core
168
- matgl==1.0.0
164
+ matgl==1.1.1
169
165
  # via emmet-core
170
166
  matminer==0.9.2
171
167
  # via
172
168
  # emmet-builders (setup.py)
173
169
  # robocrys
174
- matplotlib==3.8.4
170
+ matplotlib==3.9.0
175
171
  # via
176
172
  # ase
177
173
  # phonopy
@@ -182,7 +178,7 @@ mongogrant==0.3.3
182
178
  # via maggma
183
179
  mongomock==4.1.2
184
180
  # via maggma
185
- monty==2024.4.17
181
+ monty==2024.5.15
186
182
  # via
187
183
  # emmet-core
188
184
  # maggma
@@ -256,9 +252,9 @@ nvidia-cusparse-cu12==12.1.0.106
256
252
  # torch
257
253
  nvidia-ml-py3==7.352.0
258
254
  # via chgnet
259
- nvidia-nccl-cu12==2.20.5
255
+ nvidia-nccl-cu12==2.19.3
260
256
  # via torch
261
- nvidia-nvjitlink-cu12==12.4.127
257
+ nvidia-nvjitlink-cu12==12.5.40
262
258
  # via
263
259
  # nvidia-cusolver-cu12
264
260
  # nvidia-cusparse-cu12
@@ -290,8 +286,6 @@ pillow==10.3.0
290
286
  # via matplotlib
291
287
  plotly==5.22.0
292
288
  # via pymatgen
293
- pretty-errors==1.2.25
294
- # via torchmetrics
295
289
  psutil==5.9.8
296
290
  # via dgl
297
291
  pubchempy==1.0.4
@@ -308,6 +302,7 @@ pydantic==2.7.1
308
302
  # emmet-core
309
303
  # fastapi
310
304
  # maggma
305
+ # matgl
311
306
  # pydantic-settings
312
307
  pydantic-core==2.18.2
313
308
  # via pydantic
@@ -334,7 +329,7 @@ pymatgen-analysis-alloys==0.0.6
334
329
  # via emmet-core
335
330
  pymatgen-analysis-diffusion==2023.8.15
336
331
  # via emmet-core
337
- pymongo==4.7.1
332
+ pymongo==4.7.2
338
333
  # via
339
334
  # maggma
340
335
  # matminer
@@ -355,7 +350,7 @@ python-dotenv==1.0.1
355
350
  # uvicorn
356
351
  python-multipart==0.0.9
357
352
  # via fastapi
358
- pytorch-lightning==2.2.4
353
+ pytorch-lightning==2.2.5
359
354
  # via matgl
360
355
  pytz==2024.1
361
356
  # via pandas
@@ -371,7 +366,7 @@ referencing==0.35.1
371
366
  # via
372
367
  # jsonschema
373
368
  # jsonschema-specifications
374
- requests==2.31.0
369
+ requests==2.32.2
375
370
  # via
376
371
  # dgl
377
372
  # matminer
@@ -396,9 +391,9 @@ ruamel-yaml-clib==0.2.8
396
391
  # via ruamel-yaml
397
392
  s3transfer==0.10.1
398
393
  # via boto3
399
- scikit-learn==1.4.2
394
+ scikit-learn==1.5.0
400
395
  # via matminer
401
- scipy==1.13.0
396
+ scipy==1.13.1
402
397
  # via
403
398
  # ase
404
399
  # dgl
@@ -444,7 +439,7 @@ tenacity==8.3.0
444
439
  # via plotly
445
440
  threadpoolctl==3.5.0
446
441
  # via scikit-learn
447
- torch==2.3.0
442
+ torch==2.2.1
448
443
  # via
449
444
  # chgnet
450
445
  # matgl
@@ -453,7 +448,7 @@ torch==2.3.0
453
448
  # torchmetrics
454
449
  torchdata==0.7.1
455
450
  # via dgl
456
- torchmetrics==1.4.0
451
+ torchmetrics==1.4.0.post0
457
452
  # via pytorch-lightning
458
453
  tqdm==4.66.4
459
454
  # via
@@ -462,7 +457,7 @@ tqdm==4.66.4
462
457
  # matminer
463
458
  # pymatgen
464
459
  # pytorch-lightning
465
- triton==2.3.0
460
+ triton==2.2.0
466
461
  # via torch
467
462
  typeguard==4.2.1
468
463
  # via inflect
@@ -484,7 +479,7 @@ typing-extensions==4.11.0
484
479
  # typer
485
480
  tzdata==2024.1
486
481
  # via pandas
487
- ujson==5.9.0
482
+ ujson==5.10.0
488
483
  # via fastapi
489
484
  uncertainties==3.1.7
490
485
  # via pymatgen
@@ -496,7 +491,6 @@ urllib3==2.2.1
496
491
  uvicorn[standard]==0.29.0
497
492
  # via
498
493
  # fastapi
499
- # fastapi-cli
500
494
  # maggma
501
495
  uvloop==0.19.0
502
496
  # via uvicorn