1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
|
#
# This file is autogenerated by pip-compile with Python 3.11
# by the following command:
#
# pip-compile --all-extras --output-file=requirements/requirements-ubuntu-latest_py3.11_extras.txt pyproject.toml
#
aioitertools==0.12.0
# via maggma
annotated-types==0.7.0
# via pydantic
arrow==1.3.0
# via isoduration
ase==3.23.0
# via
# matcalc
# pymatgen-analysis-diffusion
asttokens==3.0.0
# via stack-data
attrs==24.2.0
# via
# jsonlines
# jsonschema
# referencing
bcrypt==4.2.1
# via paramiko
boltons==24.1.0
# via mpcontribs-client
boto3==1.35.78
# via
# maggma
# mp-api (pyproject.toml)
botocore==1.35.78
# via
# boto3
# s3transfer
bravado==11.0.3
# via mpcontribs-client
bravado-core==6.1.1
# via bravado
cachetools==5.5.0
# via mpcontribs-client
certifi==2024.8.30
# via requests
cffi==1.17.1
# via
# cryptography
# pynacl
cfgv==3.4.0
# via pre-commit
charset-normalizer==3.4.0
# via requests
contourpy==1.3.1
# via matplotlib
coverage[toml]==7.6.9
# via pytest-cov
cryptography==44.0.0
# via paramiko
custodian==2024.10.16
# via mp-api (pyproject.toml)
cycler==0.12.1
# via matplotlib
decorator==5.1.1
# via ipython
distlib==0.3.9
# via virtualenv
dnspython==2.7.0
# via
# maggma
# pyisemail
# pymongo
emmet-core[all]==0.84.3rc6
# via
# mp-api
# mp-api (pyproject.toml)
executing==2.1.0
# via stack-data
fasteners==0.19
# via mdanalysis
filelock==3.16.1
# via virtualenv
filetype==1.2.0
# via mpcontribs-client
flake8==7.1.1
# via mp-api (pyproject.toml)
flatten-dict==0.4.2
# via mpcontribs-client
fonttools==4.55.3
# via matplotlib
fqdn==1.5.1
# via jsonschema
griddataformats==1.0.2
# via mdanalysis
h5py==3.12.1
# via phonopy
identify==2.6.3
# via pre-commit
idna==3.10
# via
# jsonschema
# requests
imageio==2.36.1
# via scikit-image
importlib-resources==6.4.5
# via swagger-spec-validator
inflect==7.4.0
# via robocrys
iniconfig==2.0.0
# via pytest
ipython==8.30.0
# via mpcontribs-client
isoduration==20.11.0
# via jsonschema
jedi==0.19.2
# via ipython
jmespath==1.0.1
# via
# boto3
# botocore
joblib==1.4.2
# via
# matcalc
# mdanalysis
# pymatgen
# pymatgen-analysis-diffusion
# scikit-learn
json2html==1.3.0
# via mpcontribs-client
jsonlines==4.0.0
# via maggma
jsonpointer==3.0.0
# via jsonschema
jsonref==1.1.0
# via bravado-core
jsonschema[format-nongpl]==4.23.0
# via
# bravado-core
# maggma
# swagger-spec-validator
jsonschema-specifications==2024.10.1
# via jsonschema
kiwisolver==1.4.7
# via matplotlib
latexcodec==3.0.0
# via pybtex
lazy-loader==0.4
# via scikit-image
maggma==0.70.0
# via
# mp-api
# mp-api (pyproject.toml)
matcalc==0.0.4
# via emmet-core
matminer==0.9.3
# via robocrys
matplotlib==3.9.3
# via
# ase
# mdanalysis
# pathsimanalysis
# phonopy
# pymatgen
# seaborn
# solvation-analysis
matplotlib-inline==0.1.7
# via ipython
mccabe==0.7.0
# via flake8
mda-xdrlib==0.2.0
# via mdanalysis
mdahole2==0.5.0
# via mdanalysis
mdanalysis==2.8.0
# via
# emmet-core
# mdahole2
# pathsimanalysis
# solvation-analysis
# waterdynamics
mmtf-python==1.1.3
# via mdanalysis
mongomock==4.3.0
# via maggma
monotonic==1.6
# via bravado
monty==2024.12.10
# via
# custodian
# emmet-core
# maggma
# matminer
# mp-api
# mp-api (pyproject.toml)
# pymatgen
# robocrys
more-itertools==10.5.0
# via inflect
mp-api==0.43.0
# via robocrys
mp-pyrho==0.4.5
# via pymatgen-analysis-defects
mpcontribs-client==5.9.0
# via mp-api (pyproject.toml)
mpmath==1.3.0
# via sympy
mrcfile==1.5.3
# via griddataformats
msgpack==1.1.0
# via
# bravado
# bravado-core
# maggma
# mmtf-python
# mp-api
# mp-api (pyproject.toml)
mypy==1.13.0
# via mp-api (pyproject.toml)
mypy-extensions==1.0.0
# via
# mp-api (pyproject.toml)
# mypy
networkx==3.4.2
# via
# pymatgen
# robocrys
# scikit-image
nodeenv==1.9.1
# via pre-commit
numpy==1.26.4
# via
# ase
# contourpy
# emmet-core
# griddataformats
# h5py
# imageio
# maggma
# matminer
# matplotlib
# mdanalysis
# monty
# mpcontribs-client
# mrcfile
# pandas
# pathsimanalysis
# patsy
# phonopy
# pymatgen
# pymatgen-analysis-defects
# pymatgen-analysis-diffusion
# rdkit
# robocrys
# scikit-image
# scikit-learn
# scipy
# seaborn
# seekpath
# shapely
# solvation-analysis
# spglib
# statsmodels
# symfc
# tifffile
# waterdynamics
orjson==3.10.12
# via maggma
packaging==24.2
# via
# lazy-loader
# matplotlib
# mdanalysis
# mongomock
# plotly
# pytest
# scikit-image
# statsmodels
palettable==3.3.3
# via pymatgen
pandas==2.2.3
# via
# maggma
# matminer
# mpcontribs-client
# pymatgen
# seaborn
# solvation-analysis
# statsmodels
paramiko==3.5.0
# via sshtunnel
parso==0.8.4
# via jedi
pathsimanalysis==1.2.0
# via mdanalysis
patsy==1.0.1
# via statsmodels
pexpect==4.9.0
# via ipython
phonopy==2.32.0
# via matcalc
pillow==11.0.0
# via
# imageio
# matplotlib
# rdkit
# scikit-image
pint==0.19.2
# via mpcontribs-client
platformdirs==4.3.6
# via virtualenv
plotly==5.24.1
# via
# mpcontribs-client
# pymatgen
# solvation-analysis
pluggy==1.5.0
# via pytest
pre-commit==4.0.1
# via mp-api (pyproject.toml)
prompt-toolkit==3.0.48
# via ipython
psutil==6.1.0
# via custodian
ptyprocess==0.7.0
# via pexpect
pubchempy==1.0.4
# via robocrys
pure-eval==0.2.3
# via stack-data
pybtex==0.24.0
# via
# emmet-core
# pymatgen
# robocrys
pycodestyle==2.12.1
# via
# flake8
# mp-api (pyproject.toml)
pycparser==2.22
# via cffi
pydantic==2.10.3
# via
# emmet-core
# maggma
# pydantic-settings
pydantic-core==2.27.1
# via pydantic
pydantic-settings==2.6.1
# via
# emmet-core
# maggma
pydash==8.0.4
# via maggma
pyflakes==3.2.0
# via flake8
pygments==2.18.0
# via ipython
pyisemail==2.0.1
# via mpcontribs-client
pymatgen==2024.11.13
# via
# emmet-core
# matcalc
# matminer
# mp-api
# mp-api (pyproject.toml)
# mp-pyrho
# mpcontribs-client
# pymatgen-analysis-alloys
# pymatgen-analysis-defects
# pymatgen-analysis-diffusion
# robocrys
pymatgen-analysis-alloys==0.0.7
# via emmet-core
pymatgen-analysis-defects==2024.10.22
# via emmet-core
pymatgen-analysis-diffusion==2024.7.15
# via emmet-core
pymongo==4.10.1
# via
# maggma
# matminer
# mpcontribs-client
pynacl==1.5.0
# via paramiko
pyparsing==3.2.0
# via matplotlib
pytest==8.3.4
# via
# mp-api (pyproject.toml)
# pytest-asyncio
# pytest-cov
# pytest-mock
# solvation-analysis
pytest-asyncio==0.24.0
# via mp-api (pyproject.toml)
pytest-cov==6.0.0
# via mp-api (pyproject.toml)
pytest-mock==3.14.0
# via mp-api (pyproject.toml)
python-dateutil==2.9.0.post0
# via
# arrow
# botocore
# bravado
# bravado-core
# maggma
# matplotlib
# pandas
python-dotenv==1.0.1
# via pydantic-settings
pytz==2024.2
# via
# bravado-core
# mongomock
# pandas
pyyaml==6.0.2
# via
# bravado
# bravado-core
# phonopy
# pre-commit
# pybtex
# swagger-spec-validator
pyzmq==26.2.0
# via maggma
rdkit==2024.3.6
# via solvation-analysis
referencing==0.35.1
# via
# jsonschema
# jsonschema-specifications
requests==2.32.3
# via
# bravado
# bravado-core
# matminer
# mp-api
# mp-api (pyproject.toml)
# pymatgen
# requests-futures
requests-futures==1.0.2
# via mpcontribs-client
rfc3339-validator==0.1.4
# via jsonschema
rfc3986-validator==0.1.1
# via jsonschema
robocrys==0.2.10
# via emmet-core
rpds-py==0.22.3
# via
# jsonschema
# referencing
ruamel-yaml==0.18.6
# via
# custodian
# maggma
# monty
# pymatgen
# robocrys
ruamel-yaml-clib==0.2.12
# via ruamel-yaml
s3transfer==0.10.4
# via boto3
scikit-image==0.24.0
# via pymatgen-analysis-defects
scikit-learn==1.6.0
# via matminer
scipy==1.14.1
# via
# ase
# griddataformats
# mdanalysis
# pathsimanalysis
# pymatgen
# robocrys
# scikit-image
# scikit-learn
# solvation-analysis
# statsmodels
# symfc
seaborn==0.13.2
# via pymatgen-analysis-diffusion
seekpath==2.1.0
# via emmet-core
semantic-version==2.10.0
# via mpcontribs-client
sentinels==1.0.0
# via mongomock
shapely==2.0.6
# via pymatgen-analysis-alloys
simplejson==3.19.3
# via
# bravado
# bravado-core
six==1.17.0
# via
# bravado
# bravado-core
# flatten-dict
# pybtex
# python-dateutil
# rfc3339-validator
smart-open==7.0.5
# via
# mp-api
# mp-api (pyproject.toml)
solvation-analysis==0.4.1
# via emmet-core
spglib==2.5.0
# via
# phonopy
# pymatgen
# robocrys
# seekpath
# symfc
sshtunnel==0.4.0
# via maggma
stack-data==0.6.3
# via ipython
statsmodels==0.14.4
# via solvation-analysis
swagger-spec-validator==3.0.4
# via
# bravado-core
# mpcontribs-client
symfc==1.1.6
# via phonopy
sympy==1.13.3
# via
# matminer
# pymatgen
tabulate==0.9.0
# via pymatgen
tenacity==9.0.0
# via plotly
threadpoolctl==3.5.0
# via
# mdanalysis
# scikit-learn
tifffile==2024.9.20
# via scikit-image
tqdm==4.67.1
# via
# maggma
# matminer
# mdanalysis
# mpcontribs-client
# pymatgen
traitlets==5.14.3
# via
# ipython
# matplotlib-inline
typeguard==4.4.1
# via inflect
types-python-dateutil==2.9.0.20241206
# via arrow
types-requests==2.32.0.20241016
# via mp-api (pyproject.toml)
types-setuptools==75.6.0.20241126
# via mp-api (pyproject.toml)
typing-extensions==4.12.2
# via
# bravado
# emmet-core
# ipython
# mp-api
# mp-api (pyproject.toml)
# mypy
# pydantic
# pydantic-core
# pydash
# swagger-spec-validator
# typeguard
tzdata==2024.2
# via pandas
ujson==5.10.0
# via mpcontribs-client
uncertainties==3.2.2
# via pymatgen
uri-template==1.3.0
# via jsonschema
urllib3==2.2.3
# via
# botocore
# requests
# types-requests
virtualenv==20.28.0
# via pre-commit
waterdynamics==1.2.0
# via mdanalysis
wcwidth==0.2.13
# via prompt-toolkit
webcolors==24.11.1
# via jsonschema
wrapt==1.17.0
# via smart-open
# The following packages are considered to be unsafe in a requirements file:
# setuptools
|
