emmet-builders 0.83.8__tar.gz → 0.84.0__tar.gz

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  1. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/PKG-INFO +1 -1
  2. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/requires.txt +2 -0
  4. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.10.txt +98 -152
  5. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.10_extras.txt +113 -50
  6. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.11.txt +93 -149
  7. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.11_extras.txt +113 -50
  8. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.9.txt +99 -153
  9. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.9_extras.txt +113 -50
  10. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/setup.py +2 -0
  11. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/MANIFEST.in +0 -0
  12. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/__init__.py +0 -0
  13. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/abinit/__init__.py +0 -0
  14. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/abinit/phonon.py +0 -0
  15. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/abinit/sound_velocity.py +0 -0
  16. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/feff/__init__.py +0 -0
  17. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/feff/xas.py +0 -0
  18. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/__init__.py +0 -0
  19. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/absorption_spectrum.py +0 -0
  20. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/alloys.py +0 -0
  21. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/basic_descriptors.py +0 -0
  22. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/bonds.py +0 -0
  23. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/chemenv.py +0 -0
  24. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/corrected_entries.py +0 -0
  25. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/dielectric.py +0 -0
  26. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/elasticity.py +0 -0
  27. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/electrodes.py +0 -0
  28. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/electronic_structure.py +0 -0
  29. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/magnetism.py +0 -0
  30. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/ml.py +0 -0
  31. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/optimade.py +0 -0
  32. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/oxidation_states.py +0 -0
  33. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/piezoelectric.py +0 -0
  34. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/provenance.py +0 -0
  35. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/robocrys.py +0 -0
  36. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/similarity.py +0 -0
  37. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/substrates.py +0 -0
  38. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/summary.py +0 -0
  39. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/materials/thermo.py +0 -0
  40. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/matscholar/missing_compositions.py +0 -0
  41. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/mobility/__init__.py +0 -0
  42. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/mobility/migration_graph.py +0 -0
  43. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/__init__.py +0 -0
  44. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/atomic.py +0 -0
  45. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/bonds.py +0 -0
  46. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/metal_binding.py +0 -0
  47. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/orbitals.py +0 -0
  48. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/redox.py +0 -0
  49. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/summary.py +0 -0
  50. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/thermo.py +0 -0
  51. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/molecules/vibration.py +0 -0
  52. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/qchem/__init__.py +0 -0
  53. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/qchem/molecules.py +0 -0
  54. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/settings.py +0 -0
  55. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/utils.py +0 -0
  56. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/vasp/__init__.py +0 -0
  57. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/vasp/materials.py +0 -0
  58. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  59. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet/builders/vasp/task_validator.py +0 -0
  60. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/SOURCES.txt +0 -0
  61. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/dependency_links.txt +0 -0
  62. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/not-zip-safe +0 -0
  63. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/top_level.txt +0 -0
  64. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/deployment.txt +0 -0
  65. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/setup.cfg +0 -0
  66. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/__init__.py +0 -0
  67. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/conftest.py +0 -0
  68. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/__init__.py +0 -0
  69. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_atomic.py +0 -0
  70. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_bonds.py +0 -0
  71. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_metal_binding.py +0 -0
  72. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_orbitals.py +0 -0
  73. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_redox.py +0 -0
  74. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_summary.py +0 -0
  75. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_thermo.py +0 -0
  76. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/molecules/test_vibration.py +0 -0
  77. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_absorption.py +0 -0
  78. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_basic_descriptors.py +0 -0
  79. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_chemenv.py +0 -0
  80. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_corrected_entries_thermo.py +0 -0
  81. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_dielectric.py +0 -0
  82. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_elasticity.py +0 -0
  83. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_electronic_structure.py +0 -0
  84. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_magnetism.py +0 -0
  85. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_materials.py +0 -0
  86. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_ml.py +0 -0
  87. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_mobility.py +0 -0
  88. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_oxidation.py +0 -0
  89. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_piezoelectric.py +0 -0
  90. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_qchem.py +0 -0
  91. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_similarity.py +0 -0
  92. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_summary.py +0 -0
  93. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_utils.py +0 -0
  94. {emmet-builders-0.83.8 → emmet-builders-0.84.0}/tests/test_vasp.py +0 -0
{emmet-builders-0.83.8 → emmet-builders-0.84.0}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.8
3
+ Version: 0.84.0
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-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.83.8
3
+ Version: 0.84.0
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-0.83.8 → emmet-builders-0.84.0}/emmet_builders.egg-info/requires.txt RENAMED
@@ -1,6 +1,8 @@
1
1
  emmet-core[all]
2
2
  maggma>=0.57.6
3
3
  matminer>=0.9.1
4
+ solvation-analysis>=0.4.0
5
+ MDAnalysis>=2.7.0
4
6
 
5
7
  [docs]
6
8
  mkdocs
{emmet-builders-0.83.8 → emmet-builders-0.84.0}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -4,42 +4,32 @@
4
4
  #
5
5
  # pip-compile --output-file=requirements/ubuntu-latest_py3.10.txt
6
6
  #
7
- aiohttp==3.9.5
8
- # via fsspec
9
7
  aioitertools==0.11.0
10
8
  # via maggma
11
- aiosignal==1.3.1
12
- # via aiohttp
13
9
  annotated-types==0.7.0
14
10
  # via pydantic
15
- anyio==4.3.0
11
+ anyio==4.4.0
16
12
  # via
17
13
  # httpx
18
14
  # starlette
19
15
  # watchfiles
20
- ase==3.22.1
21
- # via
22
- # chgnet
23
- # matcalc
24
- # matgl
25
- async-timeout==4.0.3
26
- # via aiohttp
16
+ ase==3.23.0
17
+ # via matcalc
27
18
  attrs==23.2.0
28
19
  # via
29
- # aiohttp
30
20
  # jsonschema
31
21
  # referencing
32
22
  bcrypt==4.1.3
33
23
  # via paramiko
34
24
  blinker==1.8.2
35
25
  # via flask
36
- boto3==1.34.112
26
+ boto3==1.34.127
37
27
  # via maggma
38
- botocore==1.34.112
28
+ botocore==1.34.127
39
29
  # via
40
30
  # boto3
41
31
  # s3transfer
42
- certifi==2024.2.2
32
+ certifi==2024.6.2
43
33
  # via
44
34
  # httpcore
45
35
  # httpx
@@ -50,8 +40,6 @@ cffi==1.16.0
50
40
  # pynacl
51
41
  charset-normalizer==3.3.2
52
42
  # via requests
53
- chgnet==0.3.5
54
- # via emmet-core
55
43
  click==8.1.7
56
44
  # via
57
45
  # flask
@@ -60,49 +48,37 @@ click==8.1.7
60
48
  # uvicorn
61
49
  contourpy==1.2.1
62
50
  # via matplotlib
63
- cryptography==42.0.7
51
+ cryptography==42.0.8
64
52
  # via paramiko
65
53
  cycler==0.12.1
66
54
  # via matplotlib
67
- cython==3.0.10
68
- # via chgnet
69
- dgl==2.1.0
70
- # via matgl
71
55
  dnspython==2.6.1
72
56
  # via
73
57
  # email-validator
74
58
  # maggma
75
59
  # pymongo
76
- email-validator==2.1.1
60
+ email-validator==2.1.2
77
61
  # via fastapi
78
- emmet-core[all,ml]==0.83.6
62
+ emmet-core[all]==0.83.9
79
63
  # via
80
64
  # emmet-builders (setup.py)
81
65
  # mp-api
82
66
  exceptiongroup==1.2.1
83
- # via anyio
67
+ # via
68
+ # anyio
69
+ # pytest
84
70
  fastapi==0.111.0
85
71
  # via maggma
86
72
  fastapi-cli==0.0.4
87
73
  # via fastapi
88
- filelock==3.14.0
89
- # via
90
- # torch
91
- # triton
74
+ fasteners==0.19
75
+ # via mdanalysis
92
76
  flask==3.0.3
93
77
  # via mongogrant
94
- fonttools==4.51.0
78
+ fonttools==4.53.0
95
79
  # via matplotlib
96
- frozenlist==1.4.1
97
- # via
98
- # aiohttp
99
- # aiosignal
100
- fsspec[http]==2024.5.0
101
- # via
102
- # pytorch-lightning
103
- # torch
104
- future==1.0.0
105
- # via uncertainties
80
+ griddataformats==1.0.2
81
+ # via mdanalysis
106
82
  h11==0.14.0
107
83
  # via
108
84
  # httpcore
@@ -121,16 +97,16 @@ idna==3.7
121
97
  # email-validator
122
98
  # httpx
123
99
  # requests
124
- # yarl
125
100
  inflect==7.2.1
126
101
  # via robocrys
102
+ iniconfig==2.0.0
103
+ # via pytest
127
104
  itsdangerous==2.2.0
128
105
  # via flask
129
106
  jinja2==3.1.4
130
107
  # via
131
108
  # fastapi
132
109
  # flask
133
- # torch
134
110
  jmespath==1.0.1
135
111
  # via
136
112
  # boto3
@@ -138,6 +114,7 @@ jmespath==1.0.1
138
114
  joblib==1.4.2
139
115
  # via
140
116
  # matcalc
117
+ # mdanalysis
141
118
  # pymatgen
142
119
  # pymatgen-analysis-diffusion
143
120
  # scikit-learn
@@ -149,11 +126,7 @@ kiwisolver==1.4.5
149
126
  # via matplotlib
150
127
  latexcodec==3.0.0
151
128
  # via pybtex
152
- lightning-utilities==0.11.2
153
- # via
154
- # pytorch-lightning
155
- # torchmetrics
156
- maggma==0.67.0
129
+ maggma==0.68.4
157
130
  # via
158
131
  # emmet-builders (setup.py)
159
132
  # mp-api
@@ -165,8 +138,6 @@ markupsafe==2.1.5
165
138
  # werkzeug
166
139
  matcalc==0.0.4
167
140
  # via emmet-core
168
- matgl==1.1.1
169
- # via emmet-core
170
141
  matminer==0.9.2
171
142
  # via
172
143
  # emmet-builders (setup.py)
@@ -174,15 +145,26 @@ matminer==0.9.2
174
145
  matplotlib==3.9.0
175
146
  # via
176
147
  # ase
148
+ # mdanalysis
177
149
  # phonopy
178
150
  # pymatgen
151
+ # solvation-analysis
152
+ mda-xdrlib==0.2.0
153
+ # via mdanalysis
154
+ mdanalysis==2.7.0
155
+ # via
156
+ # emmet-builders (setup.py)
157
+ # emmet-core
158
+ # solvation-analysis
179
159
  mdurl==0.1.2
180
160
  # via markdown-it-py
161
+ mmtf-python==1.1.3
162
+ # via mdanalysis
181
163
  mongogrant==0.3.3
182
164
  # via maggma
183
165
  mongomock==4.1.2
184
166
  # via maggma
185
- monty==2024.5.15
167
+ monty==2024.5.24
186
168
  # via
187
169
  # emmet-core
188
170
  # maggma
@@ -190,108 +172,83 @@ monty==2024.5.15
190
172
  # mp-api
191
173
  # pymatgen
192
174
  # robocrys
193
- more-itertools==10.2.0
175
+ more-itertools==10.3.0
194
176
  # via inflect
195
177
  mp-api==0.41.2
196
178
  # via robocrys
197
179
  mpmath==1.3.0
198
180
  # via sympy
181
+ mrcfile==1.5.0
182
+ # via griddataformats
199
183
  msgpack==1.0.8
200
184
  # via
201
185
  # maggma
186
+ # mmtf-python
202
187
  # mp-api
203
- multidict==6.0.5
204
- # via
205
- # aiohttp
206
- # yarl
207
188
  networkx==3.3
208
189
  # via
209
- # dgl
210
190
  # pymatgen
211
191
  # robocrys
212
- # torch
213
192
  numpy==1.26.4
214
193
  # via
215
194
  # ase
216
- # chgnet
217
195
  # contourpy
218
- # dgl
196
+ # griddataformats
219
197
  # h5py
220
198
  # maggma
221
199
  # matminer
222
200
  # matplotlib
201
+ # mdanalysis
202
+ # mrcfile
223
203
  # pandas
204
+ # patsy
224
205
  # phonopy
225
206
  # pymatgen
226
- # pytorch-lightning
207
+ # rdkit
227
208
  # robocrys
228
209
  # scikit-learn
229
210
  # scipy
230
211
  # seekpath
231
212
  # shapely
213
+ # solvation-analysis
232
214
  # spglib
233
- # torchmetrics
234
- nvidia-cublas-cu12==12.1.3.1
235
- # via
236
- # nvidia-cudnn-cu12
237
- # nvidia-cusolver-cu12
238
- # torch
239
- nvidia-cuda-cupti-cu12==12.1.105
240
- # via torch
241
- nvidia-cuda-nvrtc-cu12==12.1.105
242
- # via torch
243
- nvidia-cuda-runtime-cu12==12.1.105
244
- # via torch
245
- nvidia-cudnn-cu12==8.9.2.26
246
- # via torch
247
- nvidia-cufft-cu12==11.0.2.54
248
- # via torch
249
- nvidia-curand-cu12==10.3.2.106
250
- # via torch
251
- nvidia-cusolver-cu12==11.4.5.107
252
- # via torch
253
- nvidia-cusparse-cu12==12.1.0.106
254
- # via
255
- # nvidia-cusolver-cu12
256
- # torch
257
- nvidia-ml-py3==7.352.0
258
- # via chgnet
259
- nvidia-nccl-cu12==2.19.3
260
- # via torch
261
- nvidia-nvjitlink-cu12==12.5.40
262
- # via
263
- # nvidia-cusolver-cu12
264
- # nvidia-cusparse-cu12
265
- nvidia-nvtx-cu12==12.1.105
266
- # via torch
267
- orjson==3.10.3
215
+ # statsmodels
216
+ orjson==3.10.5
268
217
  # via
269
218
  # fastapi
270
219
  # maggma
271
- packaging==24.0
220
+ packaging==24.1
272
221
  # via
273
- # lightning-utilities
274
222
  # matplotlib
223
+ # mdanalysis
275
224
  # mongomock
276
225
  # plotly
277
- # pytorch-lightning
278
- # torchmetrics
226
+ # pytest
227
+ # statsmodels
279
228
  palettable==3.3.3
280
229
  # via pymatgen
281
230
  pandas==2.2.2
282
231
  # via
283
232
  # matminer
284
233
  # pymatgen
234
+ # solvation-analysis
235
+ # statsmodels
285
236
  paramiko==3.4.0
286
237
  # via sshtunnel
287
- phonopy==2.23.1
238
+ patsy==0.5.6
239
+ # via statsmodels
240
+ phonopy==2.24.2
288
241
  # via matcalc
289
242
  pillow==10.3.0
290
- # via matplotlib
243
+ # via
244
+ # matplotlib
245
+ # rdkit
291
246
  plotly==5.22.0
292
- # via pymatgen
293
- psutil==5.9.8
294
- # via dgl
247
+ # via
248
+ # pymatgen
249
+ # solvation-analysis
250
+ pluggy==1.5.0
251
+ # via pytest
295
252
  pubchempy==1.0.4
296
253
  # via robocrys
297
254
  pybtex==0.24.0
@@ -301,16 +258,15 @@ pybtex==0.24.0
301
258
  # robocrys
302
259
  pycparser==2.22
303
260
  # via cffi
304
- pydantic==2.7.1
261
+ pydantic==2.7.4
305
262
  # via
306
263
  # emmet-core
307
264
  # fastapi
308
265
  # maggma
309
- # matgl
310
266
  # pydantic-settings
311
- pydantic-core==2.18.2
267
+ pydantic-core==2.18.4
312
268
  # via pydantic
313
- pydantic-settings==2.2.1
269
+ pydantic-settings==2.3.3
314
270
  # via
315
271
  # emmet-core
316
272
  # maggma
@@ -318,12 +274,10 @@ pydash==8.0.1
318
274
  # via maggma
319
275
  pygments==2.18.0
320
276
  # via rich
321
- pymatgen==2024.5.1
277
+ pymatgen==2024.4.13
322
278
  # via
323
- # chgnet
324
279
  # emmet-core
325
280
  # matcalc
326
- # matgl
327
281
  # matminer
328
282
  # mp-api
329
283
  # pymatgen-analysis-alloys
@@ -333,7 +287,7 @@ pymatgen-analysis-alloys==0.0.6
333
287
  # via emmet-core
334
288
  pymatgen-analysis-diffusion==2023.8.15
335
289
  # via emmet-core
336
- pymongo==4.7.2
290
+ pymongo==4.7.3
337
291
  # via
338
292
  # maggma
339
293
  # matminer
@@ -342,6 +296,8 @@ pynacl==1.5.0
342
296
  # via paramiko
343
297
  pyparsing==3.1.2
344
298
  # via matplotlib
299
+ pytest==8.2.2
300
+ # via solvation-analysis
345
301
  python-dateutil==2.9.0.post0
346
302
  # via
347
303
  # botocore
@@ -354,30 +310,27 @@ python-dotenv==1.0.1
354
310
  # uvicorn
355
311
  python-multipart==0.0.9
356
312
  # via fastapi
357
- pytorch-lightning==2.2.5
358
- # via matgl
359
313
  pytz==2024.1
360
314
  # via pandas
361
315
  pyyaml==6.0.1
362
316
  # via
363
317
  # phonopy
364
318
  # pybtex
365
- # pytorch-lightning
366
319
  # uvicorn
367
320
  pyzmq==26.0.3
368
321
  # via maggma
322
+ rdkit==2023.9.6
323
+ # via solvation-analysis
369
324
  referencing==0.35.1
370
325
  # via
371
326
  # jsonschema
372
327
  # jsonschema-specifications
373
- requests==2.32.2
328
+ requests==2.32.3
374
329
  # via
375
- # dgl
376
330
  # matminer
377
331
  # mongogrant
378
332
  # mp-api
379
333
  # pymatgen
380
- # torchdata
381
334
  rich==13.7.1
382
335
  # via typer
383
336
  robocrys==0.2.9
@@ -397,13 +350,16 @@ s3transfer==0.10.1
397
350
  # via boto3
398
351
  scikit-learn==1.5.0
399
352
  # via matminer
400
- scipy==1.13.1
353
+ scipy==1.12.0
401
354
  # via
402
355
  # ase
403
- # dgl
356
+ # griddataformats
357
+ # mdanalysis
404
358
  # pymatgen
405
359
  # robocrys
406
360
  # scikit-learn
361
+ # solvation-analysis
362
+ # statsmodels
407
363
  seekpath==2.1.0
408
364
  # via emmet-core
409
365
  sentinels==1.0.0
@@ -414,6 +370,7 @@ shellingham==1.5.4
414
370
  # via typer
415
371
  six==1.16.0
416
372
  # via
373
+ # patsy
417
374
  # pybtex
418
375
  # python-dateutil
419
376
  smart-open==7.0.4
@@ -422,6 +379,10 @@ sniffio==1.3.1
422
379
  # via
423
380
  # anyio
424
381
  # httpx
382
+ solvation-analysis==0.4.0
383
+ # via
384
+ # emmet-builders (setup.py)
385
+ # emmet-core
425
386
  spglib==2.4.0
426
387
  # via
427
388
  # phonopy
@@ -432,54 +393,42 @@ sshtunnel==0.4.0
432
393
  # via maggma
433
394
  starlette==0.37.2
434
395
  # via fastapi
435
- sympy==1.12
396
+ statsmodels==0.14.2
397
+ # via solvation-analysis
398
+ sympy==1.12.1
436
399
  # via
437
400
  # matminer
438
401
  # pymatgen
439
- # torch
440
402
  tabulate==0.9.0
441
403
  # via pymatgen
442
- tenacity==8.3.0
404
+ tenacity==8.4.1
443
405
  # via plotly
444
406
  threadpoolctl==3.5.0
445
- # via scikit-learn
446
- torch==2.2.1
447
- # via
448
- # chgnet
449
- # matgl
450
- # pytorch-lightning
451
- # torchdata
452
- # torchmetrics
453
- torchdata==0.7.1
454
- # via dgl
455
- torchmetrics==1.4.0.post0
456
- # via pytorch-lightning
407
+ # via
408
+ # mdanalysis
409
+ # scikit-learn
410
+ tomli==2.0.1
411
+ # via pytest
457
412
  tqdm==4.66.4
458
413
  # via
459
- # dgl
460
414
  # maggma
461
415
  # matminer
416
+ # mdanalysis
462
417
  # pymatgen
463
- # pytorch-lightning
464
- triton==2.2.0
465
- # via torch
466
- typeguard==4.2.1
418
+ typeguard==4.3.0
467
419
  # via inflect
468
420
  typer==0.12.3
469
421
  # via fastapi-cli
470
- typing-extensions==4.11.0
422
+ typing-extensions==4.12.2
471
423
  # via
472
424
  # anyio
473
425
  # emmet-core
474
426
  # fastapi
475
427
  # inflect
476
- # lightning-utilities
477
428
  # mp-api
478
429
  # pydantic
479
430
  # pydantic-core
480
431
  # pydash
481
- # pytorch-lightning
482
- # torch
483
432
  # typeguard
484
433
  # typer
485
434
  # uvicorn
@@ -487,20 +436,19 @@ tzdata==2024.1
487
436
  # via pandas
488
437
  ujson==5.10.0
489
438
  # via fastapi
490
- uncertainties==3.1.7
439
+ uncertainties==3.2.1
491
440
  # via pymatgen
492
- urllib3==2.2.1
441
+ urllib3==2.2.2
493
442
  # via
494
443
  # botocore
495
444
  # requests
496
- # torchdata
497
- uvicorn[standard]==0.29.0
445
+ uvicorn[standard]==0.30.1
498
446
  # via
499
447
  # fastapi
500
448
  # maggma
501
449
  uvloop==0.19.0
502
450
  # via uvicorn
503
- watchfiles==0.21.0
451
+ watchfiles==0.22.0
504
452
  # via uvicorn
505
453
  websockets==12.0
506
454
  # via uvicorn
@@ -508,8 +456,6 @@ werkzeug==3.0.3
508
456
  # via flask
509
457
  wrapt==1.16.0
510
458
  # via smart-open
511
- yarl==1.9.4
512
- # via aiohttp
513
459
 
514
460
  # The following packages are considered to be unsafe in a requirements file:
515
461
  # setuptools