emmet-builders 0.84.6rc2__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.
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- {emmet_builders-0.84.6rc2/emmet_builders.egg-info → emmet_builders-0.84.6rc4}/PKG-INFO +12 -2
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4/emmet_builders.egg-info}/PKG-INFO +12 -2
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10.txt +49 -43
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10_extras.txt +82 -75
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11.txt +49 -43
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11_extras.txt +81 -75
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/MANIFEST.in +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/phonon.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/sound_velocity.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/feff/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/feff/xas.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/absorption_spectrum.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/alloys.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/basic_descriptors.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/bonds.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/chemenv.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/corrected_entries.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/dielectric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/elasticity.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electrodes.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electronic_structure.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/magnetism.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/ml.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/optimade.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/oxidation_states.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/piezoelectric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/provenance.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/robocrys.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/similarity.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/substrates.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/summary.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/materials/thermo.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/matscholar/missing_compositions.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/migration_graph.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/atomic.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/bonds.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/electric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/metal_binding.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/orbitals.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/redox.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/summary.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/thermo.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/trajectory.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/vibration.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/molecules.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/settings.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/utils.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/materials.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/task_validator.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/SOURCES.txt +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/dependency_links.txt +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/not-zip-safe +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/requires.txt +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/top_level.txt +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/requirements/deployment.txt +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/setup.cfg +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/setup.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/conftest.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/__init__.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_atomic.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_bonds.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_electric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_metal_binding.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_orbitals.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_redox.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_summary.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_thermo.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_trajectory.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/molecules/test_vibration.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_absorption.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_basic_descriptors.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_chemenv.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_corrected_entries_thermo.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_dielectric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_elasticity.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_electronic_structure.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_magnetism.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_materials.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_ml.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_mobility.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_oxidation.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_piezoelectric.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_qchem.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_similarity.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_summary.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_utils.py +0 -0
- {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc4}/tests/test_vasp.py +0 -0
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Summary: Builders for the Emmet Library
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# 
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# via pymatgen-analysis-defects
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140
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mpmath==1.3.0
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141
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# via sympy
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mrcfile==1.5.
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142
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+
mrcfile==1.5.4
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143
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# via griddataformats
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msgpack==1.1.0
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145
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# via
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# maggma
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147
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# mmtf-python
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148
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# mp-api
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149
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+
narwhals==1.26.0
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150
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+
# via plotly
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149
151
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networkx==3.4.2
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150
152
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# via
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# pymatgen
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@@ -183,9 +185,10 @@ numpy==1.26.4
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# solvation-analysis
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# spglib
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# statsmodels
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+
# symfc
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186
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# tifffile
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187
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# waterdynamics
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188
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-
orjson==3.10.
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191
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+
orjson==3.10.15
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189
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# via maggma
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190
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packaging==24.2
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191
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# via
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@@ -207,21 +210,21 @@ pandas==2.2.3
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# seaborn
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# solvation-analysis
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# statsmodels
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paramiko==3.5.
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paramiko==3.5.1
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# via sshtunnel
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pathsimanalysis==1.2.0
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# via mdanalysis
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patsy==1.0.1
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# via statsmodels
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phonopy==2.
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+
phonopy==2.37.0
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# via matcalc
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218
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-
pillow==11.
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+
pillow==11.1.0
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# via
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# imageio
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# matplotlib
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# rdkit
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# scikit-image
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plotly==
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+
plotly==6.0.0
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# via
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# pymatgen
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# solvation-analysis
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@@ -236,20 +239,20 @@ pybtex==0.24.0
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# robocrys
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pycparser==2.22
|
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# via cffi
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-
pydantic==2.10.
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+
pydantic==2.10.6
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# via
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|
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# emmet-core
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# maggma
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# pydantic-settings
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pydantic-core==2.27.2
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# via pydantic
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|
246
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-
pydantic-settings==2.7.
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249
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+
pydantic-settings==2.7.1
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# via
|
|
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# emmet-core
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|
249
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# maggma
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|
250
|
-
pydash==8.0.
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253
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+
pydash==8.0.5
|
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# via maggma
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|
252
|
-
pymatgen==
|
|
255
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+
pymatgen==2025.1.24
|
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256
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# via
|
|
254
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# emmet-core
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255
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# matcalc
|
|
@@ -262,7 +265,7 @@ pymatgen==2024.11.13
|
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# robocrys
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|
263
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pymatgen-analysis-alloys==0.0.7
|
|
264
267
|
# via emmet-core
|
|
265
|
-
pymatgen-analysis-defects==
|
|
268
|
+
pymatgen-analysis-defects==2025.1.18
|
|
266
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# via emmet-core
|
|
267
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|
pymatgen-analysis-diffusion==2024.7.15
|
|
268
271
|
# via emmet-core
|
|
@@ -272,7 +275,7 @@ pymongo==4.10.1
|
|
|
272
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|
# matminer
|
|
273
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|
pynacl==1.5.0
|
|
274
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|
# via paramiko
|
|
275
|
-
pyparsing==3.2.
|
|
278
|
+
pyparsing==3.2.1
|
|
276
279
|
# via matplotlib
|
|
277
280
|
pytest==8.3.4
|
|
278
281
|
# via solvation-analysis
|
|
@@ -284,7 +287,7 @@ python-dateutil==2.9.0.post0
|
|
|
284
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|
# pandas
|
|
285
288
|
python-dotenv==1.0.1
|
|
286
289
|
# via pydantic-settings
|
|
287
|
-
pytz==
|
|
290
|
+
pytz==2025.1
|
|
288
291
|
# via
|
|
289
292
|
# mongomock
|
|
290
293
|
# pandas
|
|
@@ -292,11 +295,11 @@ pyyaml==6.0.2
|
|
|
292
295
|
# via
|
|
293
296
|
# phonopy
|
|
294
297
|
# pybtex
|
|
295
|
-
pyzmq==26.2.
|
|
298
|
+
pyzmq==26.2.1
|
|
296
299
|
# via maggma
|
|
297
|
-
rdkit==2024.
|
|
300
|
+
rdkit==2024.9.5
|
|
298
301
|
# via solvation-analysis
|
|
299
|
-
referencing==0.
|
|
302
|
+
referencing==0.36.2
|
|
300
303
|
# via
|
|
301
304
|
# jsonschema
|
|
302
305
|
# jsonschema-specifications
|
|
@@ -311,7 +314,7 @@ rpds-py==0.22.3
|
|
|
311
314
|
# via
|
|
312
315
|
# jsonschema
|
|
313
316
|
# referencing
|
|
314
|
-
ruamel-yaml==0.18.
|
|
317
|
+
ruamel-yaml==0.18.10
|
|
315
318
|
# via
|
|
316
319
|
# maggma
|
|
317
320
|
# monty
|
|
@@ -319,13 +322,13 @@ ruamel-yaml==0.18.6
|
|
|
319
322
|
# robocrys
|
|
320
323
|
ruamel-yaml-clib==0.2.12
|
|
321
324
|
# via ruamel-yaml
|
|
322
|
-
s3transfer==0.
|
|
325
|
+
s3transfer==0.11.2
|
|
323
326
|
# via boto3
|
|
324
|
-
scikit-image==0.25.
|
|
327
|
+
scikit-image==0.25.1
|
|
325
328
|
# via pymatgen-analysis-defects
|
|
326
|
-
scikit-learn==1.6.
|
|
329
|
+
scikit-learn==1.6.1
|
|
327
330
|
# via matminer
|
|
328
|
-
scipy==1.
|
|
331
|
+
scipy==1.15.1
|
|
329
332
|
# via
|
|
330
333
|
# ase
|
|
331
334
|
# griddataformats
|
|
@@ -337,13 +340,14 @@ scipy==1.14.1
|
|
|
337
340
|
# scikit-learn
|
|
338
341
|
# solvation-analysis
|
|
339
342
|
# statsmodels
|
|
343
|
+
# symfc
|
|
340
344
|
seaborn==0.13.2
|
|
341
345
|
# via pymatgen-analysis-diffusion
|
|
342
346
|
seekpath==2.1.0
|
|
343
347
|
# via emmet-core
|
|
344
348
|
sentinels==1.0.0
|
|
345
349
|
# via mongomock
|
|
346
|
-
shapely==2.0.
|
|
350
|
+
shapely==2.0.7
|
|
347
351
|
# via pymatgen-analysis-alloys
|
|
348
352
|
six==1.17.0
|
|
349
353
|
# via
|
|
@@ -361,23 +365,24 @@ spglib==2.5.0
|
|
|
361
365
|
# pymatgen
|
|
362
366
|
# robocrys
|
|
363
367
|
# seekpath
|
|
368
|
+
# symfc
|
|
364
369
|
sshtunnel==0.4.0
|
|
365
370
|
# via maggma
|
|
366
371
|
statsmodels==0.14.4
|
|
367
372
|
# via solvation-analysis
|
|
373
|
+
symfc==1.3.3
|
|
374
|
+
# via phonopy
|
|
368
375
|
sympy==1.13.3
|
|
369
376
|
# via
|
|
370
377
|
# matminer
|
|
371
378
|
# pymatgen
|
|
372
379
|
tabulate==0.9.0
|
|
373
380
|
# via pymatgen
|
|
374
|
-
tenacity==9.0.0
|
|
375
|
-
# via plotly
|
|
376
381
|
threadpoolctl==3.5.0
|
|
377
382
|
# via
|
|
378
383
|
# mdanalysis
|
|
379
384
|
# scikit-learn
|
|
380
|
-
tifffile==
|
|
385
|
+
tifffile==2025.1.10
|
|
381
386
|
# via scikit-image
|
|
382
387
|
tomli==2.2.1
|
|
383
388
|
# via pytest
|
|
@@ -396,18 +401,19 @@ typing-extensions==4.12.2
|
|
|
396
401
|
# pydantic
|
|
397
402
|
# pydantic-core
|
|
398
403
|
# pydash
|
|
404
|
+
# referencing
|
|
399
405
|
# typeguard
|
|
400
|
-
tzdata==
|
|
406
|
+
tzdata==2025.1
|
|
401
407
|
# via pandas
|
|
402
408
|
uncertainties==3.2.2
|
|
403
409
|
# via pymatgen
|
|
404
|
-
urllib3==2.
|
|
410
|
+
urllib3==2.3.0
|
|
405
411
|
# via
|
|
406
412
|
# botocore
|
|
407
413
|
# requests
|
|
408
414
|
waterdynamics==1.2.0
|
|
409
415
|
# via mdanalysis
|
|
410
|
-
wrapt==1.17.
|
|
416
|
+
wrapt==1.17.2
|
|
411
417
|
# via smart-open
|
|
412
418
|
|
|
413
419
|
# The following packages are considered to be unsafe in a requirements file:
|