emmet-builders 0.84.0__tar.gz → 0.84.2rc0__tar.gz

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Files changed (94) hide show
  1. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/PKG-INFO +1 -1
  2. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.10.txt +24 -119
  4. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.10_extras.txt +40 -128
  5. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.11.txt +23 -114
  6. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.11_extras.txt +39 -123
  7. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/MANIFEST.in +0 -0
  8. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/__init__.py +0 -0
  9. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/abinit/__init__.py +0 -0
  10. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/abinit/phonon.py +0 -0
  11. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/abinit/sound_velocity.py +0 -0
  12. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/feff/__init__.py +0 -0
  13. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/feff/xas.py +0 -0
  14. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/__init__.py +0 -0
  15. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/absorption_spectrum.py +0 -0
  16. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/alloys.py +0 -0
  17. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/basic_descriptors.py +0 -0
  18. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/bonds.py +0 -0
  19. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/chemenv.py +0 -0
  20. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/corrected_entries.py +0 -0
  21. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/dielectric.py +0 -0
  22. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/elasticity.py +0 -0
  23. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/electrodes.py +0 -0
  24. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/electronic_structure.py +0 -0
  25. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/magnetism.py +0 -0
  26. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/ml.py +0 -0
  27. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/optimade.py +0 -0
  28. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/oxidation_states.py +0 -0
  29. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/piezoelectric.py +0 -0
  30. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/provenance.py +0 -0
  31. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/robocrys.py +0 -0
  32. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/similarity.py +0 -0
  33. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/substrates.py +0 -0
  34. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/summary.py +0 -0
  35. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/materials/thermo.py +0 -0
  36. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/matscholar/missing_compositions.py +0 -0
  37. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/mobility/__init__.py +0 -0
  38. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/mobility/migration_graph.py +0 -0
  39. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/__init__.py +0 -0
  40. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/atomic.py +0 -0
  41. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/bonds.py +0 -0
  42. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/metal_binding.py +0 -0
  43. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/orbitals.py +0 -0
  44. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/redox.py +0 -0
  45. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/summary.py +0 -0
  46. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/thermo.py +0 -0
  47. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/molecules/vibration.py +0 -0
  48. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/qchem/__init__.py +0 -0
  49. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/qchem/molecules.py +0 -0
  50. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/settings.py +0 -0
  51. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/utils.py +0 -0
  52. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/vasp/__init__.py +0 -0
  53. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/vasp/materials.py +0 -0
  54. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  55. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet/builders/vasp/task_validator.py +0 -0
  56. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/SOURCES.txt +0 -0
  57. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/dependency_links.txt +0 -0
  58. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/not-zip-safe +0 -0
  59. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/requires.txt +0 -0
  60. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/emmet_builders.egg-info/top_level.txt +0 -0
  61. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/deployment.txt +0 -0
  62. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.9.txt +0 -0
  63. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/requirements/ubuntu-latest_py3.9_extras.txt +0 -0
  64. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/setup.cfg +0 -0
  65. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/setup.py +0 -0
  66. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/__init__.py +0 -0
  67. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/conftest.py +0 -0
  68. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/__init__.py +0 -0
  69. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_atomic.py +0 -0
  70. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_bonds.py +0 -0
  71. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_metal_binding.py +0 -0
  72. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_orbitals.py +0 -0
  73. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_redox.py +0 -0
  74. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_summary.py +0 -0
  75. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_thermo.py +0 -0
  76. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/molecules/test_vibration.py +0 -0
  77. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_absorption.py +0 -0
  78. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_basic_descriptors.py +0 -0
  79. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_chemenv.py +0 -0
  80. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_corrected_entries_thermo.py +0 -0
  81. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_dielectric.py +0 -0
  82. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_elasticity.py +0 -0
  83. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_electronic_structure.py +0 -0
  84. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_magnetism.py +0 -0
  85. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_materials.py +0 -0
  86. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_ml.py +0 -0
  87. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_mobility.py +0 -0
  88. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_oxidation.py +0 -0
  89. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_piezoelectric.py +0 -0
  90. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_qchem.py +0 -0
  91. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_similarity.py +0 -0
  92. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_summary.py +0 -0
  93. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_utils.py +0 -0
  94. {emmet-builders-0.84.0 → emmet-builders-0.84.2rc0}/tests/test_vasp.py +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.84.0
3
+ Version: 0.84.2rc0
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.84.0
3
+ Version: 0.84.2rc0
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -8,44 +8,29 @@ aioitertools==0.11.0
8
8
  # via maggma
9
9
  annotated-types==0.7.0
10
10
  # via pydantic
11
- anyio==4.4.0
12
- # via
13
- # httpx
14
- # starlette
15
- # watchfiles
16
11
  ase==3.23.0
17
12
  # via matcalc
18
13
  attrs==23.2.0
19
14
  # via
15
+ # jsonlines
20
16
  # jsonschema
21
17
  # referencing
22
18
  bcrypt==4.1.3
23
19
  # via paramiko
24
- blinker==1.8.2
25
- # via flask
26
- boto3==1.34.127
20
+ boto3==1.34.137
27
21
  # via maggma
28
- botocore==1.34.127
22
+ botocore==1.34.137
29
23
  # via
30
24
  # boto3
31
25
  # s3transfer
32
26
  certifi==2024.6.2
33
- # via
34
- # httpcore
35
- # httpx
36
- # requests
27
+ # via requests
37
28
  cffi==1.16.0
38
29
  # via
39
30
  # cryptography
40
31
  # pynacl
41
32
  charset-normalizer==3.3.2
42
33
  # via requests
43
- click==8.1.7
44
- # via
45
- # flask
46
- # mongogrant
47
- # typer
48
- # uvicorn
49
34
  contourpy==1.2.1
50
35
  # via matplotlib
51
36
  cryptography==42.0.8
@@ -54,59 +39,28 @@ cycler==0.12.1
54
39
  # via matplotlib
55
40
  dnspython==2.6.1
56
41
  # via
57
- # email-validator
58
42
  # maggma
59
43
  # pymongo
60
- email-validator==2.1.2
61
- # via fastapi
62
- emmet-core[all]==0.83.9
44
+ emmet-core[all]==0.84.1
63
45
  # via
64
46
  # emmet-builders (setup.py)
65
47
  # mp-api
66
48
  exceptiongroup==1.2.1
67
- # via
68
- # anyio
69
- # pytest
70
- fastapi==0.111.0
71
- # via maggma
72
- fastapi-cli==0.0.4
73
- # via fastapi
49
+ # via pytest
74
50
  fasteners==0.19
75
51
  # via mdanalysis
76
- flask==3.0.3
77
- # via mongogrant
78
52
  fonttools==4.53.0
79
53
  # via matplotlib
80
54
  griddataformats==1.0.2
81
55
  # via mdanalysis
82
- h11==0.14.0
83
- # via
84
- # httpcore
85
- # uvicorn
86
56
  h5py==3.11.0
87
57
  # via phonopy
88
- httpcore==1.0.5
89
- # via httpx
90
- httptools==0.6.1
91
- # via uvicorn
92
- httpx==0.27.0
93
- # via fastapi
94
58
  idna==3.7
95
- # via
96
- # anyio
97
- # email-validator
98
- # httpx
99
- # requests
100
- inflect==7.2.1
59
+ # via requests
60
+ inflect==7.3.0
101
61
  # via robocrys
102
62
  iniconfig==2.0.0
103
63
  # via pytest
104
- itsdangerous==2.2.0
105
- # via flask
106
- jinja2==3.1.4
107
- # via
108
- # fastapi
109
- # flask
110
64
  jmespath==1.0.1
111
65
  # via
112
66
  # boto3
@@ -118,6 +72,8 @@ joblib==1.4.2
118
72
  # pymatgen
119
73
  # pymatgen-analysis-diffusion
120
74
  # scikit-learn
75
+ jsonlines==4.0.0
76
+ # via maggma
121
77
  jsonschema==4.22.0
122
78
  # via maggma
123
79
  jsonschema-specifications==2023.12.1
@@ -126,16 +82,10 @@ kiwisolver==1.4.5
126
82
  # via matplotlib
127
83
  latexcodec==3.0.0
128
84
  # via pybtex
129
- maggma==0.68.4
85
+ maggma==0.69.0
130
86
  # via
131
87
  # emmet-builders (setup.py)
132
88
  # mp-api
133
- markdown-it-py==3.0.0
134
- # via rich
135
- markupsafe==2.1.5
136
- # via
137
- # jinja2
138
- # werkzeug
139
89
  matcalc==0.0.4
140
90
  # via emmet-core
141
91
  matminer==0.9.2
@@ -156,12 +106,8 @@ mdanalysis==2.7.0
156
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  # emmet-builders (setup.py)
157
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  # emmet-core
158
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  # solvation-analysis
159
- mdurl==0.1.2
160
- # via markdown-it-py
161
109
  mmtf-python==1.1.3
162
110
  # via mdanalysis
163
- mongogrant==0.3.3
164
- # via maggma
165
111
  mongomock==4.1.2
166
112
  # via maggma
167
113
  monty==2024.5.24
@@ -193,6 +139,7 @@ numpy==1.26.4
193
139
  # via
194
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  # ase
195
141
  # contourpy
142
+ # emmet-core
196
143
  # griddataformats
197
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  # h5py
198
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  # maggma
@@ -214,9 +161,7 @@ numpy==1.26.4
214
161
  # spglib
215
162
  # statsmodels
216
163
  orjson==3.10.5
217
- # via
218
- # fastapi
219
- # maggma
164
+ # via maggma
220
165
  packaging==24.1
221
166
  # via
222
167
  # matplotlib
@@ -229,6 +174,7 @@ palettable==3.3.3
229
174
  # via pymatgen
230
175
  pandas==2.2.2
231
176
  # via
177
+ # maggma
232
178
  # matminer
233
179
  # pymatgen
234
180
  # solvation-analysis
@@ -237,9 +183,9 @@ paramiko==3.4.0
237
183
  # via sshtunnel
238
184
  patsy==0.5.6
239
185
  # via statsmodels
240
- phonopy==2.24.2
186
+ phonopy==2.25.0
241
187
  # via matcalc
242
- pillow==10.3.0
188
+ pillow==10.4.0
243
189
  # via
244
190
  # matplotlib
245
191
  # rdkit
@@ -258,22 +204,19 @@ pybtex==0.24.0
258
204
  # robocrys
259
205
  pycparser==2.22
260
206
  # via cffi
261
- pydantic==2.7.4
207
+ pydantic==2.8.0
262
208
  # via
263
209
  # emmet-core
264
- # fastapi
265
210
  # maggma
266
211
  # pydantic-settings
267
- pydantic-core==2.18.4
212
+ pydantic-core==2.20.0
268
213
  # via pydantic
269
- pydantic-settings==2.3.3
214
+ pydantic-settings==2.3.4
270
215
  # via
271
216
  # emmet-core
272
217
  # maggma
273
218
  pydash==8.0.1
274
219
  # via maggma
275
- pygments==2.18.0
276
- # via rich
277
220
  pymatgen==2024.4.13
278
221
  # via
279
222
  # emmet-core
@@ -287,11 +230,10 @@ pymatgen-analysis-alloys==0.0.6
287
230
  # via emmet-core
288
231
  pymatgen-analysis-diffusion==2023.8.15
289
232
  # via emmet-core
290
- pymongo==4.7.3
233
+ pymongo==4.8.0
291
234
  # via
292
235
  # maggma
293
236
  # matminer
294
- # mongogrant
295
237
  pynacl==1.5.0
296
238
  # via paramiko
297
239
  pyparsing==3.1.2
@@ -305,21 +247,16 @@ python-dateutil==2.9.0.post0
305
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  # matplotlib
306
248
  # pandas
307
249
  python-dotenv==1.0.1
308
- # via
309
- # pydantic-settings
310
- # uvicorn
311
- python-multipart==0.0.9
312
- # via fastapi
250
+ # via pydantic-settings
313
251
  pytz==2024.1
314
252
  # via pandas
315
253
  pyyaml==6.0.1
316
254
  # via
317
255
  # phonopy
318
256
  # pybtex
319
- # uvicorn
320
257
  pyzmq==26.0.3
321
258
  # via maggma
322
- rdkit==2023.9.6
259
+ rdkit==2024.3.1
323
260
  # via solvation-analysis
324
261
  referencing==0.35.1
325
262
  # via
@@ -328,11 +265,8 @@ referencing==0.35.1
328
265
  requests==2.32.3
329
266
  # via
330
267
  # matminer
331
- # mongogrant
332
268
  # mp-api
333
269
  # pymatgen
334
- rich==13.7.1
335
- # via typer
336
270
  robocrys==0.2.9
337
271
  # via emmet-core
338
272
  rpds-py==0.18.1
@@ -346,7 +280,7 @@ ruamel-yaml==0.18.6
346
280
  # robocrys
347
281
  ruamel-yaml-clib==0.2.8
348
282
  # via ruamel-yaml
349
- s3transfer==0.10.1
283
+ s3transfer==0.10.2
350
284
  # via boto3
351
285
  scikit-learn==1.5.0
352
286
  # via matminer
@@ -366,8 +300,6 @@ sentinels==1.0.0
366
300
  # via mongomock
367
301
  shapely==2.0.4
368
302
  # via pymatgen-analysis-alloys
369
- shellingham==1.5.4
370
- # via typer
371
303
  six==1.16.0
372
304
  # via
373
305
  # patsy
@@ -375,10 +307,6 @@ six==1.16.0
375
307
  # python-dateutil
376
308
  smart-open==7.0.4
377
309
  # via mp-api
378
- sniffio==1.3.1
379
- # via
380
- # anyio
381
- # httpx
382
310
  solvation-analysis==0.4.0
383
311
  # via
384
312
  # emmet-builders (setup.py)
@@ -391,8 +319,6 @@ spglib==2.4.0
391
319
  # seekpath
392
320
  sshtunnel==0.4.0
393
321
  # via maggma
394
- starlette==0.37.2
395
- # via fastapi
396
322
  statsmodels==0.14.2
397
323
  # via solvation-analysis
398
324
  sympy==1.12.1
@@ -401,7 +327,7 @@ sympy==1.12.1
401
327
  # pymatgen
402
328
  tabulate==0.9.0
403
329
  # via pymatgen
404
- tenacity==8.4.1
330
+ tenacity==8.4.2
405
331
  # via plotly
406
332
  threadpoolctl==3.5.0
407
333
  # via
@@ -417,43 +343,22 @@ tqdm==4.66.4
417
343
  # pymatgen
418
344
  typeguard==4.3.0
419
345
  # via inflect
420
- typer==0.12.3
421
- # via fastapi-cli
422
346
  typing-extensions==4.12.2
423
347
  # via
424
- # anyio
425
348
  # emmet-core
426
- # fastapi
427
- # inflect
428
349
  # mp-api
429
350
  # pydantic
430
351
  # pydantic-core
431
352
  # pydash
432
353
  # typeguard
433
- # typer
434
- # uvicorn
435
354
  tzdata==2024.1
436
355
  # via pandas
437
- ujson==5.10.0
438
- # via fastapi
439
356
  uncertainties==3.2.1
440
357
  # via pymatgen
441
358
  urllib3==2.2.2
442
359
  # via
443
360
  # botocore
444
361
  # requests
445
- uvicorn[standard]==0.30.1
446
- # via
447
- # fastapi
448
- # maggma
449
- uvloop==0.19.0
450
- # via uvicorn
451
- watchfiles==0.22.0
452
- # via uvicorn
453
- websockets==12.0
454
- # via uvicorn
455
- werkzeug==3.0.3
456
- # via flask
457
362
  wrapt==1.16.0
458
363
  # via smart-open
459
364