emmet-builders 0.84.6rc3__tar.gz → 0.84.6rc4__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Potentially problematic release.
This version of emmet-builders might be problematic. Click here for more details.
- {emmet_builders-0.84.6rc3/emmet_builders.egg-info → emmet_builders-0.84.6rc4}/PKG-INFO +1 -1
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4/emmet_builders.egg-info}/PKG-INFO +1 -1
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10.txt +35 -34
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10_extras.txt +61 -59
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11.txt +35 -34
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11_extras.txt +60 -59
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/MANIFEST.in +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/phonon.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/sound_velocity.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/feff/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/feff/xas.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/absorption_spectrum.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/alloys.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/basic_descriptors.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/bonds.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/chemenv.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/corrected_entries.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/dielectric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/elasticity.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electrodes.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electronic_structure.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/magnetism.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/ml.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/optimade.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/oxidation_states.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/piezoelectric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/provenance.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/robocrys.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/similarity.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/substrates.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/summary.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/thermo.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/matscholar/missing_compositions.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/migration_graph.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/atomic.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/bonds.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/electric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/metal_binding.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/orbitals.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/redox.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/summary.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/thermo.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/trajectory.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/vibration.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/molecules.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/settings.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/utils.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/materials.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/task_validator.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/SOURCES.txt +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/dependency_links.txt +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/not-zip-safe +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/requires.txt +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/top_level.txt +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/deployment.txt +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/setup.cfg +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/setup.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/conftest.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/__init__.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_atomic.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_bonds.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_electric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_metal_binding.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_orbitals.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_redox.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_summary.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_thermo.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_trajectory.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_vibration.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_absorption.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_basic_descriptors.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_chemenv.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_corrected_entries_thermo.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_dielectric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_elasticity.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_electronic_structure.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_magnetism.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_materials.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_ml.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_mobility.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_oxidation.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_piezoelectric.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_qchem.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_similarity.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_summary.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_utils.py +0 -0
- {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_vasp.py +0 -0
|
@@ -12,20 +12,20 @@ ase==3.24.0
|
|
|
12
12
|
# via
|
|
13
13
|
# matcalc
|
|
14
14
|
# pymatgen-analysis-diffusion
|
|
15
|
-
attrs==
|
|
15
|
+
attrs==25.1.0
|
|
16
16
|
# via
|
|
17
17
|
# jsonlines
|
|
18
18
|
# jsonschema
|
|
19
19
|
# referencing
|
|
20
20
|
bcrypt==4.2.1
|
|
21
21
|
# via paramiko
|
|
22
|
-
boto3==1.
|
|
22
|
+
boto3==1.36.18
|
|
23
23
|
# via maggma
|
|
24
|
-
botocore==1.
|
|
24
|
+
botocore==1.36.18
|
|
25
25
|
# via
|
|
26
26
|
# boto3
|
|
27
27
|
# s3transfer
|
|
28
|
-
certifi==
|
|
28
|
+
certifi==2025.1.31
|
|
29
29
|
# via requests
|
|
30
30
|
cffi==1.17.1
|
|
31
31
|
# via
|
|
@@ -35,7 +35,7 @@ charset-normalizer==3.4.1
|
|
|
35
35
|
# via requests
|
|
36
36
|
contourpy==1.3.1
|
|
37
37
|
# via matplotlib
|
|
38
|
-
cryptography==44.0.
|
|
38
|
+
cryptography==44.0.1
|
|
39
39
|
# via paramiko
|
|
40
40
|
cycler==0.12.1
|
|
41
41
|
# via matplotlib
|
|
@@ -51,7 +51,7 @@ exceptiongroup==1.2.2
|
|
|
51
51
|
# via pytest
|
|
52
52
|
fasteners==0.19
|
|
53
53
|
# via mdanalysis
|
|
54
|
-
fonttools==4.
|
|
54
|
+
fonttools==4.56.0
|
|
55
55
|
# via matplotlib
|
|
56
56
|
griddataformats==1.0.2
|
|
57
57
|
# via mdanalysis
|
|
@@ -59,7 +59,7 @@ h5py==3.12.1
|
|
|
59
59
|
# via phonopy
|
|
60
60
|
idna==3.10
|
|
61
61
|
# via requests
|
|
62
|
-
imageio==2.
|
|
62
|
+
imageio==2.37.0
|
|
63
63
|
# via scikit-image
|
|
64
64
|
inflect==7.5.0
|
|
65
65
|
# via robocrys
|
|
@@ -88,7 +88,7 @@ latexcodec==3.0.0
|
|
|
88
88
|
# via pybtex
|
|
89
89
|
lazy-loader==0.4
|
|
90
90
|
# via scikit-image
|
|
91
|
-
maggma==0.71.
|
|
91
|
+
maggma==0.71.4
|
|
92
92
|
# via
|
|
93
93
|
# emmet-builders (setup.py)
|
|
94
94
|
# mp-api
|
|
@@ -123,7 +123,7 @@ mmtf-python==1.1.3
|
|
|
123
123
|
# via mdanalysis
|
|
124
124
|
mongomock==4.3.0
|
|
125
125
|
# via maggma
|
|
126
|
-
monty==2025.1.
|
|
126
|
+
monty==2025.1.9
|
|
127
127
|
# via
|
|
128
128
|
# emmet-core
|
|
129
129
|
# maggma
|
|
@@ -131,7 +131,7 @@ monty==2025.1.3
|
|
|
131
131
|
# mp-api
|
|
132
132
|
# pymatgen
|
|
133
133
|
# robocrys
|
|
134
|
-
more-itertools==10.
|
|
134
|
+
more-itertools==10.6.0
|
|
135
135
|
# via inflect
|
|
136
136
|
mp-api==0.45.1
|
|
137
137
|
# via robocrys
|
|
@@ -139,13 +139,15 @@ mp-pyrho==0.4.5
|
|
|
139
139
|
# via pymatgen-analysis-defects
|
|
140
140
|
mpmath==1.3.0
|
|
141
141
|
# via sympy
|
|
142
|
-
mrcfile==1.5.
|
|
142
|
+
mrcfile==1.5.4
|
|
143
143
|
# via griddataformats
|
|
144
144
|
msgpack==1.1.0
|
|
145
145
|
# via
|
|
146
146
|
# maggma
|
|
147
147
|
# mmtf-python
|
|
148
148
|
# mp-api
|
|
149
|
+
narwhals==1.26.0
|
|
150
|
+
# via plotly
|
|
149
151
|
networkx==3.4.2
|
|
150
152
|
# via
|
|
151
153
|
# pymatgen
|
|
@@ -186,7 +188,7 @@ numpy==1.26.4
|
|
|
186
188
|
# symfc
|
|
187
189
|
# tifffile
|
|
188
190
|
# waterdynamics
|
|
189
|
-
orjson==3.10.
|
|
191
|
+
orjson==3.10.15
|
|
190
192
|
# via maggma
|
|
191
193
|
packaging==24.2
|
|
192
194
|
# via
|
|
@@ -208,13 +210,13 @@ pandas==2.2.3
|
|
|
208
210
|
# seaborn
|
|
209
211
|
# solvation-analysis
|
|
210
212
|
# statsmodels
|
|
211
|
-
paramiko==3.5.
|
|
213
|
+
paramiko==3.5.1
|
|
212
214
|
# via sshtunnel
|
|
213
215
|
pathsimanalysis==1.2.0
|
|
214
216
|
# via mdanalysis
|
|
215
217
|
patsy==1.0.1
|
|
216
218
|
# via statsmodels
|
|
217
|
-
phonopy==2.
|
|
219
|
+
phonopy==2.37.0
|
|
218
220
|
# via matcalc
|
|
219
221
|
pillow==11.1.0
|
|
220
222
|
# via
|
|
@@ -222,7 +224,7 @@ pillow==11.1.0
|
|
|
222
224
|
# matplotlib
|
|
223
225
|
# rdkit
|
|
224
226
|
# scikit-image
|
|
225
|
-
plotly==
|
|
227
|
+
plotly==6.0.0
|
|
226
228
|
# via
|
|
227
229
|
# pymatgen
|
|
228
230
|
# solvation-analysis
|
|
@@ -237,7 +239,7 @@ pybtex==0.24.0
|
|
|
237
239
|
# robocrys
|
|
238
240
|
pycparser==2.22
|
|
239
241
|
# via cffi
|
|
240
|
-
pydantic==2.10.
|
|
242
|
+
pydantic==2.10.6
|
|
241
243
|
# via
|
|
242
244
|
# emmet-core
|
|
243
245
|
# maggma
|
|
@@ -248,9 +250,9 @@ pydantic-settings==2.7.1
|
|
|
248
250
|
# via
|
|
249
251
|
# emmet-core
|
|
250
252
|
# maggma
|
|
251
|
-
pydash==8.0.
|
|
253
|
+
pydash==8.0.5
|
|
252
254
|
# via maggma
|
|
253
|
-
pymatgen==
|
|
255
|
+
pymatgen==2025.1.24
|
|
254
256
|
# via
|
|
255
257
|
# emmet-core
|
|
256
258
|
# matcalc
|
|
@@ -263,7 +265,7 @@ pymatgen==2024.11.13
|
|
|
263
265
|
# robocrys
|
|
264
266
|
pymatgen-analysis-alloys==0.0.7
|
|
265
267
|
# via emmet-core
|
|
266
|
-
pymatgen-analysis-defects==
|
|
268
|
+
pymatgen-analysis-defects==2025.1.18
|
|
267
269
|
# via emmet-core
|
|
268
270
|
pymatgen-analysis-diffusion==2024.7.15
|
|
269
271
|
# via emmet-core
|
|
@@ -285,7 +287,7 @@ python-dateutil==2.9.0.post0
|
|
|
285
287
|
# pandas
|
|
286
288
|
python-dotenv==1.0.1
|
|
287
289
|
# via pydantic-settings
|
|
288
|
-
pytz==
|
|
290
|
+
pytz==2025.1
|
|
289
291
|
# via
|
|
290
292
|
# mongomock
|
|
291
293
|
# pandas
|
|
@@ -293,11 +295,11 @@ pyyaml==6.0.2
|
|
|
293
295
|
# via
|
|
294
296
|
# phonopy
|
|
295
297
|
# pybtex
|
|
296
|
-
pyzmq==26.2.
|
|
298
|
+
pyzmq==26.2.1
|
|
297
299
|
# via maggma
|
|
298
|
-
rdkit==2024.9.
|
|
300
|
+
rdkit==2024.9.5
|
|
299
301
|
# via solvation-analysis
|
|
300
|
-
referencing==0.
|
|
302
|
+
referencing==0.36.2
|
|
301
303
|
# via
|
|
302
304
|
# jsonschema
|
|
303
305
|
# jsonschema-specifications
|
|
@@ -320,13 +322,13 @@ ruamel-yaml==0.18.10
|
|
|
320
322
|
# robocrys
|
|
321
323
|
ruamel-yaml-clib==0.2.12
|
|
322
324
|
# via ruamel-yaml
|
|
323
|
-
s3transfer==0.
|
|
325
|
+
s3transfer==0.11.2
|
|
324
326
|
# via boto3
|
|
325
|
-
scikit-image==0.25.
|
|
327
|
+
scikit-image==0.25.1
|
|
326
328
|
# via pymatgen-analysis-defects
|
|
327
|
-
scikit-learn==1.6.
|
|
329
|
+
scikit-learn==1.6.1
|
|
328
330
|
# via matminer
|
|
329
|
-
scipy==1.15.
|
|
331
|
+
scipy==1.15.1
|
|
330
332
|
# via
|
|
331
333
|
# ase
|
|
332
334
|
# griddataformats
|
|
@@ -345,7 +347,7 @@ seekpath==2.1.0
|
|
|
345
347
|
# via emmet-core
|
|
346
348
|
sentinels==1.0.0
|
|
347
349
|
# via mongomock
|
|
348
|
-
shapely==2.0.
|
|
350
|
+
shapely==2.0.7
|
|
349
351
|
# via pymatgen-analysis-alloys
|
|
350
352
|
six==1.17.0
|
|
351
353
|
# via
|
|
@@ -368,7 +370,7 @@ sshtunnel==0.4.0
|
|
|
368
370
|
# via maggma
|
|
369
371
|
statsmodels==0.14.4
|
|
370
372
|
# via solvation-analysis
|
|
371
|
-
symfc==1.
|
|
373
|
+
symfc==1.3.3
|
|
372
374
|
# via phonopy
|
|
373
375
|
sympy==1.13.3
|
|
374
376
|
# via
|
|
@@ -376,13 +378,11 @@ sympy==1.13.3
|
|
|
376
378
|
# pymatgen
|
|
377
379
|
tabulate==0.9.0
|
|
378
380
|
# via pymatgen
|
|
379
|
-
tenacity==9.0.0
|
|
380
|
-
# via plotly
|
|
381
381
|
threadpoolctl==3.5.0
|
|
382
382
|
# via
|
|
383
383
|
# mdanalysis
|
|
384
384
|
# scikit-learn
|
|
385
|
-
tifffile==
|
|
385
|
+
tifffile==2025.1.10
|
|
386
386
|
# via scikit-image
|
|
387
387
|
tomli==2.2.1
|
|
388
388
|
# via pytest
|
|
@@ -401,8 +401,9 @@ typing-extensions==4.12.2
|
|
|
401
401
|
# pydantic
|
|
402
402
|
# pydantic-core
|
|
403
403
|
# pydash
|
|
404
|
+
# referencing
|
|
404
405
|
# typeguard
|
|
405
|
-
tzdata==
|
|
406
|
+
tzdata==2025.1
|
|
406
407
|
# via pandas
|
|
407
408
|
uncertainties==3.2.2
|
|
408
409
|
# via pymatgen
|
|
@@ -412,7 +413,7 @@ urllib3==2.3.0
|
|
|
412
413
|
# requests
|
|
413
414
|
waterdynamics==1.2.0
|
|
414
415
|
# via mdanalysis
|
|
415
|
-
wrapt==1.17.
|
|
416
|
+
wrapt==1.17.2
|
|
416
417
|
# via smart-open
|
|
417
418
|
|
|
418
419
|
# The following packages are considered to be unsafe in a requirements file:
|
{emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10_extras.txt
RENAMED
|
@@ -4,9 +4,9 @@
|
|
|
4
4
|
#
|
|
5
5
|
# pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.10_extras.txt
|
|
6
6
|
#
|
|
7
|
-
aiohappyeyeballs==2.4.
|
|
7
|
+
aiohappyeyeballs==2.4.6
|
|
8
8
|
# via aiohttp
|
|
9
|
-
aiohttp==3.11.
|
|
9
|
+
aiohttp==3.11.12
|
|
10
10
|
# via fsspec
|
|
11
11
|
aioitertools==0.12.0
|
|
12
12
|
# via maggma
|
|
@@ -22,7 +22,7 @@ ase==3.24.0
|
|
|
22
22
|
# pymatgen-analysis-diffusion
|
|
23
23
|
async-timeout==5.0.1
|
|
24
24
|
# via aiohttp
|
|
25
|
-
attrs==
|
|
25
|
+
attrs==25.1.0
|
|
26
26
|
# via
|
|
27
27
|
# aiohttp
|
|
28
28
|
# jsonlines
|
|
@@ -30,15 +30,15 @@ attrs==24.3.0
|
|
|
30
30
|
# referencing
|
|
31
31
|
bcrypt==4.2.1
|
|
32
32
|
# via paramiko
|
|
33
|
-
boto3==1.
|
|
33
|
+
boto3==1.36.18
|
|
34
34
|
# via maggma
|
|
35
|
-
botocore==1.
|
|
35
|
+
botocore==1.36.18
|
|
36
36
|
# via
|
|
37
37
|
# boto3
|
|
38
38
|
# s3transfer
|
|
39
39
|
bracex==2.5.post1
|
|
40
40
|
# via wcmatch
|
|
41
|
-
certifi==
|
|
41
|
+
certifi==2025.1.31
|
|
42
42
|
# via requests
|
|
43
43
|
cffi==1.17.1
|
|
44
44
|
# via
|
|
@@ -51,22 +51,20 @@ charset-normalizer==3.4.1
|
|
|
51
51
|
chgnet==0.4.0
|
|
52
52
|
# via emmet-core
|
|
53
53
|
click==8.1.8
|
|
54
|
-
# via
|
|
55
|
-
# mkdocs
|
|
56
|
-
# mkdocstrings
|
|
54
|
+
# via mkdocs
|
|
57
55
|
colorama==0.4.6
|
|
58
56
|
# via griffe
|
|
59
57
|
contourpy==1.3.1
|
|
60
58
|
# via matplotlib
|
|
61
|
-
coverage[toml]==7.6.
|
|
59
|
+
coverage[toml]==7.6.12
|
|
62
60
|
# via pytest-cov
|
|
63
|
-
cryptography==44.0.
|
|
61
|
+
cryptography==44.0.1
|
|
64
62
|
# via paramiko
|
|
65
63
|
csscompressor==0.9.5
|
|
66
64
|
# via mkdocs-minify-plugin
|
|
67
65
|
cycler==0.12.1
|
|
68
66
|
# via matplotlib
|
|
69
|
-
cython==3.0.
|
|
67
|
+
cython==3.0.12
|
|
70
68
|
# via chgnet
|
|
71
69
|
dgl==2.1.0
|
|
72
70
|
# via
|
|
@@ -86,20 +84,19 @@ exceptiongroup==1.2.2
|
|
|
86
84
|
# via pytest
|
|
87
85
|
fasteners==0.19
|
|
88
86
|
# via mdanalysis
|
|
89
|
-
filelock==3.
|
|
87
|
+
filelock==3.17.0
|
|
90
88
|
# via
|
|
91
89
|
# torch
|
|
92
|
-
# triton
|
|
93
90
|
# virtualenv
|
|
94
91
|
flake8==7.1.1
|
|
95
92
|
# via emmet-builders (setup.py)
|
|
96
|
-
fonttools==4.
|
|
93
|
+
fonttools==4.56.0
|
|
97
94
|
# via matplotlib
|
|
98
95
|
frozenlist==1.5.0
|
|
99
96
|
# via
|
|
100
97
|
# aiohttp
|
|
101
98
|
# aiosignal
|
|
102
|
-
fsspec[http]==
|
|
99
|
+
fsspec[http]==2025.2.0
|
|
103
100
|
# via
|
|
104
101
|
# lightning
|
|
105
102
|
# pytorch-lightning
|
|
@@ -108,19 +105,19 @@ ghp-import==2.1.0
|
|
|
108
105
|
# via mkdocs
|
|
109
106
|
griddataformats==1.0.2
|
|
110
107
|
# via mdanalysis
|
|
111
|
-
griffe==1.5.
|
|
108
|
+
griffe==1.5.7
|
|
112
109
|
# via mkdocstrings-python
|
|
113
110
|
h5py==3.12.1
|
|
114
111
|
# via phonopy
|
|
115
112
|
htmlmin2==0.1.13
|
|
116
113
|
# via mkdocs-minify-plugin
|
|
117
|
-
identify==2.6.
|
|
114
|
+
identify==2.6.7
|
|
118
115
|
# via pre-commit
|
|
119
116
|
idna==3.10
|
|
120
117
|
# via
|
|
121
118
|
# requests
|
|
122
119
|
# yarl
|
|
123
|
-
imageio==2.
|
|
120
|
+
imageio==2.37.0
|
|
124
121
|
# via scikit-image
|
|
125
122
|
inflect==7.5.0
|
|
126
123
|
# via robocrys
|
|
@@ -160,14 +157,14 @@ lazy-loader==0.4
|
|
|
160
157
|
# via scikit-image
|
|
161
158
|
lightning==2.5.0.post0
|
|
162
159
|
# via matgl
|
|
163
|
-
lightning-utilities==0.
|
|
160
|
+
lightning-utilities==0.12.0
|
|
164
161
|
# via
|
|
165
162
|
# lightning
|
|
166
163
|
# pytorch-lightning
|
|
167
164
|
# torchmetrics
|
|
168
165
|
livereload==2.7.1
|
|
169
166
|
# via emmet-builders (setup.py)
|
|
170
|
-
maggma==0.71.
|
|
167
|
+
maggma==0.71.4
|
|
171
168
|
# via
|
|
172
169
|
# emmet-builders (setup.py)
|
|
173
170
|
# mp-api
|
|
@@ -229,14 +226,16 @@ mkdocs==1.6.1
|
|
|
229
226
|
# mkdocs-material
|
|
230
227
|
# mkdocs-minify-plugin
|
|
231
228
|
# mkdocstrings
|
|
232
|
-
mkdocs-autorefs==1.
|
|
229
|
+
mkdocs-autorefs==1.3.1
|
|
233
230
|
# via
|
|
234
231
|
# mkdocstrings
|
|
235
232
|
# mkdocstrings-python
|
|
236
233
|
mkdocs-awesome-pages-plugin==2.10.1
|
|
237
234
|
# via emmet-builders (setup.py)
|
|
238
235
|
mkdocs-get-deps==0.2.0
|
|
239
|
-
# via
|
|
236
|
+
# via
|
|
237
|
+
# mkdocs
|
|
238
|
+
# mkdocstrings
|
|
240
239
|
mkdocs-markdownextradata-plugin==0.2.6
|
|
241
240
|
# via emmet-builders (setup.py)
|
|
242
241
|
mkdocs-material==8.2.16
|
|
@@ -247,17 +246,17 @@ mkdocs-material-extensions==1.3.1
|
|
|
247
246
|
# mkdocs-material
|
|
248
247
|
mkdocs-minify-plugin==0.8.0
|
|
249
248
|
# via emmet-builders (setup.py)
|
|
250
|
-
mkdocstrings[python]==0.
|
|
249
|
+
mkdocstrings[python]==0.28.0
|
|
251
250
|
# via
|
|
252
251
|
# emmet-builders (setup.py)
|
|
253
252
|
# mkdocstrings-python
|
|
254
|
-
mkdocstrings-python==1.
|
|
253
|
+
mkdocstrings-python==1.15.0
|
|
255
254
|
# via mkdocstrings
|
|
256
255
|
mmtf-python==1.1.3
|
|
257
256
|
# via mdanalysis
|
|
258
257
|
mongomock==4.3.0
|
|
259
258
|
# via maggma
|
|
260
|
-
monty==2025.1.
|
|
259
|
+
monty==2025.1.9
|
|
261
260
|
# via
|
|
262
261
|
# emmet-core
|
|
263
262
|
# maggma
|
|
@@ -265,7 +264,7 @@ monty==2025.1.3
|
|
|
265
264
|
# mp-api
|
|
266
265
|
# pymatgen
|
|
267
266
|
# robocrys
|
|
268
|
-
more-itertools==10.
|
|
267
|
+
more-itertools==10.6.0
|
|
269
268
|
# via inflect
|
|
270
269
|
mp-api==0.45.1
|
|
271
270
|
# via robocrys
|
|
@@ -273,7 +272,7 @@ mp-pyrho==0.4.5
|
|
|
273
272
|
# via pymatgen-analysis-defects
|
|
274
273
|
mpmath==1.3.0
|
|
275
274
|
# via sympy
|
|
276
|
-
mrcfile==1.5.
|
|
275
|
+
mrcfile==1.5.4
|
|
277
276
|
# via griddataformats
|
|
278
277
|
msgpack==1.1.0
|
|
279
278
|
# via
|
|
@@ -284,12 +283,14 @@ multidict==6.1.0
|
|
|
284
283
|
# via
|
|
285
284
|
# aiohttp
|
|
286
285
|
# yarl
|
|
287
|
-
mypy==1.
|
|
286
|
+
mypy==1.15.0
|
|
288
287
|
# via emmet-builders (setup.py)
|
|
289
288
|
mypy-extensions==1.0.0
|
|
290
289
|
# via
|
|
291
290
|
# emmet-builders (setup.py)
|
|
292
291
|
# mypy
|
|
292
|
+
narwhals==1.26.0
|
|
293
|
+
# via plotly
|
|
293
294
|
natsort==8.4.0
|
|
294
295
|
# via mkdocs-awesome-pages-plugin
|
|
295
296
|
networkx==3.4.2
|
|
@@ -363,6 +364,8 @@ nvidia-cusparse-cu12==12.3.1.170
|
|
|
363
364
|
# via
|
|
364
365
|
# nvidia-cusolver-cu12
|
|
365
366
|
# torch
|
|
367
|
+
nvidia-cusparselt-cu12==0.6.2
|
|
368
|
+
# via torch
|
|
366
369
|
nvidia-ml-py3==7.352.0
|
|
367
370
|
# via chgnet
|
|
368
371
|
nvidia-nccl-cu12==2.21.5
|
|
@@ -374,7 +377,7 @@ nvidia-nvjitlink-cu12==12.4.127
|
|
|
374
377
|
# torch
|
|
375
378
|
nvidia-nvtx-cu12==12.4.127
|
|
376
379
|
# via torch
|
|
377
|
-
orjson==3.10.
|
|
380
|
+
orjson==3.10.15
|
|
378
381
|
# via maggma
|
|
379
382
|
packaging==24.2
|
|
380
383
|
# via
|
|
@@ -401,7 +404,7 @@ pandas==2.2.3
|
|
|
401
404
|
# seaborn
|
|
402
405
|
# solvation-analysis
|
|
403
406
|
# statsmodels
|
|
404
|
-
paramiko==3.5.
|
|
407
|
+
paramiko==3.5.1
|
|
405
408
|
# via sshtunnel
|
|
406
409
|
pathsimanalysis==1.2.0
|
|
407
410
|
# via mdanalysis
|
|
@@ -409,7 +412,7 @@ pathspec==0.12.1
|
|
|
409
412
|
# via mkdocs
|
|
410
413
|
patsy==1.0.1
|
|
411
414
|
# via statsmodels
|
|
412
|
-
phonopy==2.
|
|
415
|
+
phonopy==2.37.0
|
|
413
416
|
# via matcalc
|
|
414
417
|
pillow==11.1.0
|
|
415
418
|
# via
|
|
@@ -420,15 +423,14 @@ pillow==11.1.0
|
|
|
420
423
|
platformdirs==4.3.6
|
|
421
424
|
# via
|
|
422
425
|
# mkdocs-get-deps
|
|
423
|
-
# mkdocstrings
|
|
424
426
|
# virtualenv
|
|
425
|
-
plotly==
|
|
427
|
+
plotly==6.0.0
|
|
426
428
|
# via
|
|
427
429
|
# pymatgen
|
|
428
430
|
# solvation-analysis
|
|
429
431
|
pluggy==1.5.0
|
|
430
432
|
# via pytest
|
|
431
|
-
pre-commit==4.0
|
|
433
|
+
pre-commit==4.1.0
|
|
432
434
|
# via emmet-builders (setup.py)
|
|
433
435
|
propcache==0.2.1
|
|
434
436
|
# via
|
|
@@ -449,7 +451,7 @@ pycodestyle==2.12.1
|
|
|
449
451
|
# flake8
|
|
450
452
|
pycparser==2.22
|
|
451
453
|
# via cffi
|
|
452
|
-
pydantic==2.10.
|
|
454
|
+
pydantic==2.10.6
|
|
453
455
|
# via
|
|
454
456
|
# emmet-core
|
|
455
457
|
# maggma
|
|
@@ -461,7 +463,7 @@ pydantic-settings==2.7.1
|
|
|
461
463
|
# via
|
|
462
464
|
# emmet-core
|
|
463
465
|
# maggma
|
|
464
|
-
pydash==8.0.
|
|
466
|
+
pydash==8.0.5
|
|
465
467
|
# via maggma
|
|
466
468
|
pydocstyle==6.3.0
|
|
467
469
|
# via emmet-builders (setup.py)
|
|
@@ -469,7 +471,7 @@ pyflakes==3.2.0
|
|
|
469
471
|
# via flake8
|
|
470
472
|
pygments==2.19.1
|
|
471
473
|
# via mkdocs-material
|
|
472
|
-
pymatgen==
|
|
474
|
+
pymatgen==2025.1.24
|
|
473
475
|
# via
|
|
474
476
|
# chgnet
|
|
475
477
|
# emmet-core
|
|
@@ -484,11 +486,11 @@ pymatgen==2024.11.13
|
|
|
484
486
|
# robocrys
|
|
485
487
|
pymatgen-analysis-alloys==0.0.7
|
|
486
488
|
# via emmet-core
|
|
487
|
-
pymatgen-analysis-defects==
|
|
489
|
+
pymatgen-analysis-defects==2025.1.18
|
|
488
490
|
# via emmet-core
|
|
489
491
|
pymatgen-analysis-diffusion==2024.7.15
|
|
490
492
|
# via emmet-core
|
|
491
|
-
pymdown-extensions==10.14
|
|
493
|
+
pymdown-extensions==10.14.3
|
|
492
494
|
# via
|
|
493
495
|
# mkdocs-material
|
|
494
496
|
# mkdocstrings
|
|
@@ -518,7 +520,7 @@ python-dotenv==1.0.1
|
|
|
518
520
|
# via pydantic-settings
|
|
519
521
|
pytorch-lightning==2.5.0.post0
|
|
520
522
|
# via lightning
|
|
521
|
-
pytz==
|
|
523
|
+
pytz==2025.1
|
|
522
524
|
# via
|
|
523
525
|
# mongomock
|
|
524
526
|
# pandas
|
|
@@ -536,11 +538,11 @@ pyyaml==6.0.2
|
|
|
536
538
|
# pyyaml-env-tag
|
|
537
539
|
pyyaml-env-tag==0.1
|
|
538
540
|
# via mkdocs
|
|
539
|
-
pyzmq==26.2.
|
|
541
|
+
pyzmq==26.2.1
|
|
540
542
|
# via maggma
|
|
541
|
-
rdkit==2024.9.
|
|
543
|
+
rdkit==2024.9.5
|
|
542
544
|
# via solvation-analysis
|
|
543
|
-
referencing==0.
|
|
545
|
+
referencing==0.36.2
|
|
544
546
|
# via
|
|
545
547
|
# jsonschema
|
|
546
548
|
# jsonschema-specifications
|
|
@@ -565,13 +567,13 @@ ruamel-yaml==0.18.10
|
|
|
565
567
|
# robocrys
|
|
566
568
|
ruamel-yaml-clib==0.2.12
|
|
567
569
|
# via ruamel-yaml
|
|
568
|
-
s3transfer==0.
|
|
570
|
+
s3transfer==0.11.2
|
|
569
571
|
# via boto3
|
|
570
|
-
scikit-image==0.25.
|
|
572
|
+
scikit-image==0.25.1
|
|
571
573
|
# via pymatgen-analysis-defects
|
|
572
|
-
scikit-learn==1.6.
|
|
574
|
+
scikit-learn==1.6.1
|
|
573
575
|
# via matminer
|
|
574
|
-
scipy==1.15.
|
|
576
|
+
scipy==1.15.1
|
|
575
577
|
# via
|
|
576
578
|
# ase
|
|
577
579
|
# dgl
|
|
@@ -591,7 +593,7 @@ seekpath==2.1.0
|
|
|
591
593
|
# via emmet-core
|
|
592
594
|
sentinels==1.0.0
|
|
593
595
|
# via mongomock
|
|
594
|
-
shapely==2.0.
|
|
596
|
+
shapely==2.0.7
|
|
595
597
|
# via pymatgen-analysis-alloys
|
|
596
598
|
six==1.17.0
|
|
597
599
|
# via
|
|
@@ -616,7 +618,7 @@ sshtunnel==0.4.0
|
|
|
616
618
|
# via maggma
|
|
617
619
|
statsmodels==0.14.4
|
|
618
620
|
# via solvation-analysis
|
|
619
|
-
symfc==1.
|
|
621
|
+
symfc==1.3.3
|
|
620
622
|
# via phonopy
|
|
621
623
|
sympy==1.13.1
|
|
622
624
|
# via
|
|
@@ -625,22 +627,20 @@ sympy==1.13.1
|
|
|
625
627
|
# torch
|
|
626
628
|
tabulate==0.9.0
|
|
627
629
|
# via pymatgen
|
|
628
|
-
tenacity==9.0.0
|
|
629
|
-
# via plotly
|
|
630
630
|
threadpoolctl==3.5.0
|
|
631
631
|
# via
|
|
632
632
|
# mdanalysis
|
|
633
633
|
# scikit-learn
|
|
634
634
|
tidynamics==1.1.2
|
|
635
635
|
# via transport-analysis
|
|
636
|
-
tifffile==
|
|
636
|
+
tifffile==2025.1.10
|
|
637
637
|
# via scikit-image
|
|
638
638
|
tomli==2.2.1
|
|
639
639
|
# via
|
|
640
640
|
# coverage
|
|
641
641
|
# mypy
|
|
642
642
|
# pytest
|
|
643
|
-
torch==2.
|
|
643
|
+
torch==2.6.0
|
|
644
644
|
# via
|
|
645
645
|
# chgnet
|
|
646
646
|
# lightning
|
|
@@ -669,13 +669,13 @@ tqdm==4.67.1
|
|
|
669
669
|
# pytorch-lightning
|
|
670
670
|
transport-analysis==0.1.2
|
|
671
671
|
# via emmet-builders (setup.py)
|
|
672
|
-
triton==3.
|
|
672
|
+
triton==3.2.0
|
|
673
673
|
# via torch
|
|
674
674
|
typeguard==4.4.1
|
|
675
675
|
# via inflect
|
|
676
676
|
types-requests==2.32.0.20241016
|
|
677
677
|
# via emmet-builders (setup.py)
|
|
678
|
-
types-setuptools==75.
|
|
678
|
+
types-setuptools==75.8.0.20250210
|
|
679
679
|
# via emmet-builders (setup.py)
|
|
680
680
|
typing-extensions==4.12.2
|
|
681
681
|
# via
|
|
@@ -683,6 +683,7 @@ typing-extensions==4.12.2
|
|
|
683
683
|
# emmet-core
|
|
684
684
|
# lightning
|
|
685
685
|
# lightning-utilities
|
|
686
|
+
# mkdocstrings-python
|
|
686
687
|
# mp-api
|
|
687
688
|
# multidict
|
|
688
689
|
# mypy
|
|
@@ -690,9 +691,10 @@ typing-extensions==4.12.2
|
|
|
690
691
|
# pydantic-core
|
|
691
692
|
# pydash
|
|
692
693
|
# pytorch-lightning
|
|
694
|
+
# referencing
|
|
693
695
|
# torch
|
|
694
696
|
# typeguard
|
|
695
|
-
tzdata==
|
|
697
|
+
tzdata==2025.1
|
|
696
698
|
# via pandas
|
|
697
699
|
uncertainties==3.2.2
|
|
698
700
|
# via pymatgen
|
|
@@ -702,7 +704,7 @@ urllib3==2.3.0
|
|
|
702
704
|
# requests
|
|
703
705
|
# torchdata
|
|
704
706
|
# types-requests
|
|
705
|
-
virtualenv==20.
|
|
707
|
+
virtualenv==20.29.2
|
|
706
708
|
# via pre-commit
|
|
707
709
|
watchdog==6.0.0
|
|
708
710
|
# via mkdocs
|
|
@@ -712,7 +714,7 @@ wcmatch==10.0
|
|
|
712
714
|
# via mkdocs-awesome-pages-plugin
|
|
713
715
|
wincertstore==0.2.1
|
|
714
716
|
# via emmet-builders (setup.py)
|
|
715
|
-
wrapt==1.17.
|
|
717
|
+
wrapt==1.17.2
|
|
716
718
|
# via smart-open
|
|
717
719
|
yarl==1.18.3
|
|
718
720
|
# via aiohttp
|