emmet-builders 0.84.3rc3__tar.gz → 0.84.3rc4__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-0.84.3rc3 → emmet-builders-0.84.3rc4}/PKG-INFO +1 -1
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/PKG-INFO +1 -1
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.10.txt +25 -17
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.10_extras.txt +40 -32
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.11.txt +25 -17
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.11_extras.txt +40 -32
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/MANIFEST.in +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/phonon.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/sound_velocity.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/feff/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/feff/xas.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/absorption_spectrum.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/alloys.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/basic_descriptors.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/bonds.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/chemenv.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/corrected_entries.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/dielectric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/elasticity.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/electrodes.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/electronic_structure.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/magnetism.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/ml.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/optimade.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/oxidation_states.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/piezoelectric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/provenance.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/robocrys.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/similarity.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/substrates.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/summary.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/thermo.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/matscholar/missing_compositions.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/mobility/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/mobility/migration_graph.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/atomic.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/bonds.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/electric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/metal_binding.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/orbitals.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/redox.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/summary.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/thermo.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/trajectory.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/vibration.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/qchem/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/qchem/molecules.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/settings.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/utils.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/materials.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/task_validator.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/SOURCES.txt +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/dependency_links.txt +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/not-zip-safe +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/requires.txt +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/top_level.txt +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/deployment.txt +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/setup.cfg +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/setup.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/conftest.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/__init__.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_atomic.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_bonds.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_electric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_metal_binding.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_orbitals.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_redox.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_summary.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_thermo.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_trajectory.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_vibration.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_absorption.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_basic_descriptors.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_chemenv.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_corrected_entries_thermo.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_dielectric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_elasticity.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_electronic_structure.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_magnetism.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_materials.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_ml.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_mobility.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_oxidation.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_piezoelectric.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_qchem.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_similarity.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_summary.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_utils.py +0 -0
- {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_vasp.py +0 -0
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# referencing
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bcrypt==4.2.0
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# via paramiko
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boto3==1.35.
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boto3==1.35.57
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# via maggma
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botocore==1.35.
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botocore==1.35.57
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# via
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# boto3
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# s3transfer
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monty==2024.
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monty==2024.10.21
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# via
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# maggma
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# via inflect
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mp-api==0.42.2
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# via robocrys
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mp-pyrho==0.4.
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mp-pyrho==0.4.5
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# via sympy
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# robocrys
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# patsy
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# matplotlib
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sympy==1.13.3
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# matminer
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@@ -369,13 +377,13 @@ tifffile==2024.9.20
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# via pytest
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+
tqdm==4.67.0
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# via
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# maggma
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# matminer
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# mdanalysis
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# pymatgen
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-
typeguard==4.
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+
typeguard==4.4.1
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# via inflect
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typing-extensions==4.12.2
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# via
|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.10_extras.txt
RENAMED
|
@@ -30,9 +30,9 @@ attrs==24.2.0
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# referencing
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# via paramiko
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-
boto3==1.35.
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+
boto3==1.35.57
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# via maggma
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-
botocore==1.35.
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+
botocore==1.35.57
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# boto3
|
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# s3transfer
|
|
@@ -58,7 +58,7 @@ colorama==0.4.6
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# via griffe
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contourpy==1.3.0
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# via matplotlib
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coverage[toml]==7.6.
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coverage[toml]==7.6.4
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# via pytest-cov
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cryptography==43.0.3
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# via paramiko
|
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@@ -95,11 +95,11 @@ flake8==7.1.1
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# via emmet-builders (setup.py)
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fonttools==4.54.1
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# via matplotlib
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frozenlist==1.
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+
frozenlist==1.5.0
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# via
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# aiohttp
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# aiosignal
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fsspec[http]==2024.
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# via
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# lightning
|
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# pytorch-lightning
|
|
@@ -114,7 +114,7 @@ h5py==3.12.1
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# via phonopy
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htmlmin2==0.1.13
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# via mkdocs-minify-plugin
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-
identify==2.6.
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+
identify==2.6.2
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# via pre-commit
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idna==3.10
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# via
|
|
@@ -241,17 +241,17 @@ mkdocs-material-extensions==1.3.1
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# mkdocs-material
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# via emmet-builders (setup.py)
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mkdocstrings[python]==0.
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+
mkdocstrings[python]==0.27.0
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# via
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# emmet-builders (setup.py)
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# mkdocstrings-python
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-
mkdocstrings-python==1.12.
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+
mkdocstrings-python==1.12.2
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# via mkdocstrings
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mmtf-python==1.1.3
|
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# via mdanalysis
|
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mongomock==4.2.0.post1
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# via maggma
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-
monty==2024.
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+
monty==2024.10.21
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# via
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# emmet-core
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# maggma
|
|
@@ -263,7 +263,7 @@ more-itertools==10.5.0
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# via inflect
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mp-api==0.42.2
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# via robocrys
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-
mp-pyrho==0.4.
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+
mp-pyrho==0.4.5
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# via pymatgen-analysis-defects
|
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mpmath==1.3.0
|
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# via sympy
|
|
@@ -278,7 +278,7 @@ multidict==6.1.0
|
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# via
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# aiohttp
|
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# yarl
|
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-
mypy==1.
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+
mypy==1.13.0
|
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# via emmet-builders (setup.py)
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mypy-extensions==1.0.0
|
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# via
|
|
@@ -286,7 +286,7 @@ mypy-extensions==1.0.0
|
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|
# mypy
|
|
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natsort==8.4.0
|
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|
# via mkdocs-awesome-pages-plugin
|
|
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-
networkx==3.4.
|
|
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+
networkx==3.4.2
|
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|
# via
|
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# dgl
|
|
292
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|
# pymatgen
|
|
@@ -309,6 +309,7 @@ numpy==1.26.4
|
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# matminer
|
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# matplotlib
|
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# mdanalysis
|
|
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+
# monty
|
|
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|
# mrcfile
|
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|
# pandas
|
|
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|
# patsy
|
|
@@ -327,6 +328,7 @@ 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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|
# tidynamics
|
|
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|
# tifffile
|
|
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|
# torchmetrics
|
|
@@ -364,9 +366,9 @@ nvidia-nvjitlink-cu12==12.4.127
|
|
|
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|
# torch
|
|
365
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|
nvidia-nvtx-cu12==12.4.127
|
|
366
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|
# via torch
|
|
367
|
-
orjson==3.10.
|
|
369
|
+
orjson==3.10.11
|
|
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370
|
# via maggma
|
|
369
|
-
packaging==24.
|
|
371
|
+
packaging==24.2
|
|
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|
# via
|
|
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|
# lazy-loader
|
|
372
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|
# lightning
|
|
@@ -397,7 +399,7 @@ pathspec==0.12.1
|
|
|
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|
# via mkdocs
|
|
398
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|
patsy==0.5.6
|
|
399
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|
# via statsmodels
|
|
400
|
-
phonopy==2.
|
|
402
|
+
phonopy==2.30.0
|
|
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|
# via matcalc
|
|
402
404
|
pillow==11.0.0
|
|
403
405
|
# via
|
|
@@ -443,11 +445,11 @@ pydantic==2.9.2
|
|
|
443
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|
# pydantic-settings
|
|
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|
pydantic-core==2.23.4
|
|
445
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|
# via pydantic
|
|
446
|
-
pydantic-settings==2.6.
|
|
448
|
+
pydantic-settings==2.6.1
|
|
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|
# via
|
|
448
450
|
# emmet-core
|
|
449
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|
# maggma
|
|
450
|
-
pydash==8.0.
|
|
452
|
+
pydash==8.0.4
|
|
451
453
|
# via maggma
|
|
452
454
|
pydocstyle==6.3.0
|
|
453
455
|
# via emmet-builders (setup.py)
|
|
@@ -455,7 +457,7 @@ pyflakes==3.2.0
|
|
|
455
457
|
# via flake8
|
|
456
458
|
pygments==2.18.0
|
|
457
459
|
# via mkdocs-material
|
|
458
|
-
pymatgen==2024.10.
|
|
460
|
+
pymatgen==2024.10.29
|
|
459
461
|
# via
|
|
460
462
|
# chgnet
|
|
461
463
|
# emmet-core
|
|
@@ -470,11 +472,11 @@ pymatgen==2024.10.3
|
|
|
470
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|
# robocrys
|
|
471
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|
pymatgen-analysis-alloys==0.0.7
|
|
472
474
|
# via emmet-core
|
|
473
|
-
pymatgen-analysis-defects==2024.
|
|
475
|
+
pymatgen-analysis-defects==2024.10.22
|
|
474
476
|
# via emmet-core
|
|
475
477
|
pymatgen-analysis-diffusion==2024.7.15
|
|
476
478
|
# via emmet-core
|
|
477
|
-
pymdown-extensions==10.
|
|
479
|
+
pymdown-extensions==10.12
|
|
478
480
|
# via
|
|
479
481
|
# mkdocs-material
|
|
480
482
|
# mkdocstrings
|
|
@@ -491,7 +493,7 @@ pytest==8.3.3
|
|
|
491
493
|
# emmet-builders (setup.py)
|
|
492
494
|
# pytest-cov
|
|
493
495
|
# solvation-analysis
|
|
494
|
-
pytest-cov==
|
|
496
|
+
pytest-cov==6.0.0
|
|
495
497
|
# via emmet-builders (setup.py)
|
|
496
498
|
python-dateutil==2.9.0.post0
|
|
497
499
|
# via
|
|
@@ -524,7 +526,7 @@ pyyaml-env-tag==0.1
|
|
|
524
526
|
# via mkdocs
|
|
525
527
|
pyzmq==26.2.0
|
|
526
528
|
# via maggma
|
|
527
|
-
rdkit==2024.3.
|
|
529
|
+
rdkit==2024.3.6
|
|
528
530
|
# via solvation-analysis
|
|
529
531
|
referencing==0.35.1
|
|
530
532
|
# via
|
|
@@ -539,16 +541,17 @@ requests==2.32.3
|
|
|
539
541
|
# torchdata
|
|
540
542
|
robocrys==0.2.10
|
|
541
543
|
# via emmet-core
|
|
542
|
-
rpds-py==0.
|
|
544
|
+
rpds-py==0.21.0
|
|
543
545
|
# via
|
|
544
546
|
# jsonschema
|
|
545
547
|
# referencing
|
|
546
548
|
ruamel-yaml==0.18.6
|
|
547
549
|
# via
|
|
548
550
|
# maggma
|
|
551
|
+
# monty
|
|
549
552
|
# pymatgen
|
|
550
553
|
# robocrys
|
|
551
|
-
ruamel-yaml-clib==0.2.
|
|
554
|
+
ruamel-yaml-clib==0.2.12
|
|
552
555
|
# via ruamel-yaml
|
|
553
556
|
s3transfer==0.10.3
|
|
554
557
|
# via boto3
|
|
@@ -562,12 +565,14 @@ scipy==1.14.1
|
|
|
562
565
|
# dgl
|
|
563
566
|
# griddataformats
|
|
564
567
|
# mdanalysis
|
|
568
|
+
# phonopy
|
|
565
569
|
# pymatgen
|
|
566
570
|
# robocrys
|
|
567
571
|
# scikit-image
|
|
568
572
|
# scikit-learn
|
|
569
573
|
# solvation-analysis
|
|
570
574
|
# statsmodels
|
|
575
|
+
# symfc
|
|
571
576
|
seaborn==0.13.2
|
|
572
577
|
# via pymatgen-analysis-diffusion
|
|
573
578
|
seekpath==2.1.0
|
|
@@ -595,10 +600,13 @@ spglib==2.5.0
|
|
|
595
600
|
# pymatgen
|
|
596
601
|
# robocrys
|
|
597
602
|
# seekpath
|
|
603
|
+
# symfc
|
|
598
604
|
sshtunnel==0.4.0
|
|
599
605
|
# via maggma
|
|
600
606
|
statsmodels==0.14.4
|
|
601
607
|
# via solvation-analysis
|
|
608
|
+
symfc==1.1.5
|
|
609
|
+
# via phonopy
|
|
602
610
|
sympy==1.13.1
|
|
603
611
|
# via
|
|
604
612
|
# matminer
|
|
@@ -621,7 +629,7 @@ tomli==2.0.2
|
|
|
621
629
|
# coverage
|
|
622
630
|
# mypy
|
|
623
631
|
# pytest
|
|
624
|
-
torch==2.5.
|
|
632
|
+
torch==2.5.1
|
|
625
633
|
# via
|
|
626
634
|
# chgnet
|
|
627
635
|
# lightning
|
|
@@ -633,13 +641,13 @@ torchdata==0.7.1
|
|
|
633
641
|
# via
|
|
634
642
|
# dgl
|
|
635
643
|
# matgl
|
|
636
|
-
torchmetrics==1.5.
|
|
644
|
+
torchmetrics==1.5.2
|
|
637
645
|
# via
|
|
638
646
|
# lightning
|
|
639
647
|
# pytorch-lightning
|
|
640
648
|
tornado==6.4.1
|
|
641
649
|
# via livereload
|
|
642
|
-
tqdm==4.
|
|
650
|
+
tqdm==4.67.0
|
|
643
651
|
# via
|
|
644
652
|
# dgl
|
|
645
653
|
# lightning
|
|
@@ -652,11 +660,11 @@ transport-analysis==0.1.2
|
|
|
652
660
|
# via emmet-builders (setup.py)
|
|
653
661
|
triton==3.1.0
|
|
654
662
|
# via torch
|
|
655
|
-
typeguard==4.
|
|
663
|
+
typeguard==4.4.1
|
|
656
664
|
# via inflect
|
|
657
665
|
types-requests==2.32.0.20241016
|
|
658
666
|
# via emmet-builders (setup.py)
|
|
659
|
-
types-setuptools==75.
|
|
667
|
+
types-setuptools==75.3.0.20241107
|
|
660
668
|
# via emmet-builders (setup.py)
|
|
661
669
|
typing-extensions==4.12.2
|
|
662
670
|
# via
|
|
@@ -683,9 +691,9 @@ urllib3==2.2.3
|
|
|
683
691
|
# requests
|
|
684
692
|
# torchdata
|
|
685
693
|
# types-requests
|
|
686
|
-
virtualenv==20.27.
|
|
694
|
+
virtualenv==20.27.1
|
|
687
695
|
# via pre-commit
|
|
688
|
-
watchdog==
|
|
696
|
+
watchdog==6.0.0
|
|
689
697
|
# via mkdocs
|
|
690
698
|
wcmatch==10.0
|
|
691
699
|
# via mkdocs-awesome-pages-plugin
|
|
@@ -693,7 +701,7 @@ wincertstore==0.2.1
|
|
|
693
701
|
# via emmet-builders (setup.py)
|
|
694
702
|
wrapt==1.16.0
|
|
695
703
|
# via smart-open
|
|
696
|
-
yarl==1.
|
|
704
|
+
yarl==1.17.1
|
|
697
705
|
# via aiohttp
|
|
698
706
|
|
|
699
707
|
# The following packages are considered to be unsafe in a requirements file:
|
|
@@ -19,9 +19,9 @@ attrs==24.2.0
|
|
|
19
19
|
# referencing
|
|
20
20
|
bcrypt==4.2.0
|
|
21
21
|
# via paramiko
|
|
22
|
-
boto3==1.35.
|
|
22
|
+
boto3==1.35.57
|
|
23
23
|
# via maggma
|
|
24
|
-
botocore==1.35.
|
|
24
|
+
botocore==1.35.57
|
|
25
25
|
# via
|
|
26
26
|
# boto3
|
|
27
27
|
# s3transfer
|
|
@@ -115,7 +115,7 @@ mmtf-python==1.1.3
|
|
|
115
115
|
# via mdanalysis
|
|
116
116
|
mongomock==4.2.0.post1
|
|
117
117
|
# via maggma
|
|
118
|
-
monty==2024.
|
|
118
|
+
monty==2024.10.21
|
|
119
119
|
# via
|
|
120
120
|
# emmet-core
|
|
121
121
|
# maggma
|
|
@@ -127,7 +127,7 @@ more-itertools==10.5.0
|
|
|
127
127
|
# via inflect
|
|
128
128
|
mp-api==0.42.2
|
|
129
129
|
# via robocrys
|
|
130
|
-
mp-pyrho==0.4.
|
|
130
|
+
mp-pyrho==0.4.5
|
|
131
131
|
# via pymatgen-analysis-defects
|
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# mp-api
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networkx==3.4.
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networkx==3.4.2
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# via
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# pymatgen
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# robocrys
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@@ -155,6 +155,7 @@ numpy==1.26.4
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# matplotlib
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# mdanalysis
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# monty
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# mrcfile
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# pandas
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# patsy
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@@ -173,10 +174,11 @@ numpy==1.26.4
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orjson==3.10.
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orjson==3.10.11
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packaging==24.2
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# matplotlib
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@@ -200,7 +202,7 @@ paramiko==3.5.0
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phonopy==2.
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phonopy==2.30.0
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pillow==11.0.0
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@@ -230,13 +232,13 @@ pydantic==2.9.2
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# via pydantic
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pydantic-settings==2.6.
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pydantic-settings==2.6.1
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# via
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# maggma
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pydash==8.0.
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pydash==8.0.4
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# via maggma
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pymatgen==2024.10.
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pymatgen==2024.10.29
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# via
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# emmet-core
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# matcalc
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@@ -249,7 +251,7 @@ pymatgen==2024.10.3
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# robocrys
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pymatgen-analysis-alloys==0.0.7
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# via emmet-core
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pymatgen-analysis-defects==2024.10.22
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# via emmet-core
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pymatgen-analysis-diffusion==2024.7.15
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# via emmet-core
|
|
@@ -281,7 +283,7 @@ pyyaml==6.0.2
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# pybtex
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pyzmq==26.2.0
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# via maggma
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rdkit==2024.3.
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rdkit==2024.3.6
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# via solvation-analysis
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referencing==0.35.1
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# via
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|
@@ -294,16 +296,17 @@ requests==2.32.3
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# pymatgen
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# via emmet-core
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rpds-py==0.21.0
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# via
|
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# jsonschema
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# referencing
|
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ruamel-yaml==0.18.6
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# via
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# maggma
|
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+
# monty
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# pymatgen
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# robocrys
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-
ruamel-yaml-clib==0.2.
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ruamel-yaml-clib==0.2.12
|
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# via ruamel-yaml
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s3transfer==0.10.3
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# via boto3
|
|
@@ -316,12 +319,14 @@ scipy==1.14.1
|
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# ase
|
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# griddataformats
|
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# mdanalysis
|
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+
# phonopy
|
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# pymatgen
|
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# robocrys
|
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# scikit-image
|
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# scikit-learn
|
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# solvation-analysis
|
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# statsmodels
|
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+
# symfc
|
|
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|
seaborn==0.13.2
|
|
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# via pymatgen-analysis-diffusion
|
|
327
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|
seekpath==2.1.0
|
|
@@ -347,10 +352,13 @@ spglib==2.5.0
|
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|
# pymatgen
|
|
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|
# robocrys
|
|
349
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|
# seekpath
|
|
355
|
+
# symfc
|
|
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|
sshtunnel==0.4.0
|
|
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|
# via maggma
|
|
352
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|
statsmodels==0.14.4
|
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|
# via solvation-analysis
|
|
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+
symfc==1.1.5
|
|
361
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+
# via phonopy
|
|
354
362
|
sympy==1.13.3
|
|
355
363
|
# via
|
|
356
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|
# matminer
|
|
@@ -365,13 +373,13 @@ threadpoolctl==3.5.0
|
|
|
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|
# scikit-learn
|
|
366
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|
tifffile==2024.9.20
|
|
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|
# via scikit-image
|
|
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|
-
tqdm==4.
|
|
376
|
+
tqdm==4.67.0
|
|
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|
# via
|
|
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|
# maggma
|
|
371
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|
# matminer
|
|
372
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|
# mdanalysis
|
|
373
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|
# pymatgen
|
|
374
|
-
typeguard==4.
|
|
382
|
+
typeguard==4.4.1
|
|
375
383
|
# via inflect
|
|
376
384
|
typing-extensions==4.12.2
|
|
377
385
|
# via
|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.11_extras.txt
RENAMED
|
@@ -28,9 +28,9 @@ attrs==24.2.0
|
|
|
28
28
|
# referencing
|
|
29
29
|
bcrypt==4.2.0
|
|
30
30
|
# via paramiko
|
|
31
|
-
boto3==1.35.
|
|
31
|
+
boto3==1.35.57
|
|
32
32
|
# via maggma
|
|
33
|
-
botocore==1.35.
|
|
33
|
+
botocore==1.35.57
|
|
34
34
|
# via
|
|
35
35
|
# boto3
|
|
36
36
|
# s3transfer
|
|
@@ -56,7 +56,7 @@ colorama==0.4.6
|
|
|
56
56
|
# via griffe
|
|
57
57
|
contourpy==1.3.0
|
|
58
58
|
# via matplotlib
|
|
59
|
-
coverage[toml]==7.6.
|
|
59
|
+
coverage[toml]==7.6.4
|
|
60
60
|
# via pytest-cov
|
|
61
61
|
cryptography==43.0.3
|
|
62
62
|
# via paramiko
|
|
@@ -91,11 +91,11 @@ flake8==7.1.1
|
|
|
91
91
|
# via emmet-builders (setup.py)
|
|
92
92
|
fonttools==4.54.1
|
|
93
93
|
# via matplotlib
|
|
94
|
-
frozenlist==1.
|
|
94
|
+
frozenlist==1.5.0
|
|
95
95
|
# via
|
|
96
96
|
# aiohttp
|
|
97
97
|
# aiosignal
|
|
98
|
-
fsspec[http]==2024.
|
|
98
|
+
fsspec[http]==2024.10.0
|
|
99
99
|
# via
|
|
100
100
|
# lightning
|
|
101
101
|
# pytorch-lightning
|
|
@@ -110,7 +110,7 @@ h5py==3.12.1
|
|
|
110
110
|
# via phonopy
|
|
111
111
|
htmlmin2==0.1.13
|
|
112
112
|
# via mkdocs-minify-plugin
|
|
113
|
-
identify==2.6.
|
|
113
|
+
identify==2.6.2
|
|
114
114
|
# via pre-commit
|
|
115
115
|
idna==3.10
|
|
116
116
|
# via
|
|
@@ -237,17 +237,17 @@ mkdocs-material-extensions==1.3.1
|
|
|
237
237
|
# mkdocs-material
|
|
238
238
|
mkdocs-minify-plugin==0.8.0
|
|
239
239
|
# via emmet-builders (setup.py)
|
|
240
|
-
mkdocstrings[python]==0.
|
|
240
|
+
mkdocstrings[python]==0.27.0
|
|
241
241
|
# via
|
|
242
242
|
# emmet-builders (setup.py)
|
|
243
243
|
# mkdocstrings-python
|
|
244
|
-
mkdocstrings-python==1.12.
|
|
244
|
+
mkdocstrings-python==1.12.2
|
|
245
245
|
# via mkdocstrings
|
|
246
246
|
mmtf-python==1.1.3
|
|
247
247
|
# via mdanalysis
|
|
248
248
|
mongomock==4.2.0.post1
|
|
249
249
|
# via maggma
|
|
250
|
-
monty==2024.
|
|
250
|
+
monty==2024.10.21
|
|
251
251
|
# via
|
|
252
252
|
# emmet-core
|
|
253
253
|
# maggma
|
|
@@ -259,7 +259,7 @@ more-itertools==10.5.0
|
|
|
259
259
|
# via inflect
|
|
260
260
|
mp-api==0.42.2
|
|
261
261
|
# via robocrys
|
|
262
|
-
mp-pyrho==0.4.
|
|
262
|
+
mp-pyrho==0.4.5
|
|
263
263
|
# via pymatgen-analysis-defects
|
|
264
264
|
mpmath==1.3.0
|
|
265
265
|
# via sympy
|
|
@@ -274,7 +274,7 @@ multidict==6.1.0
|
|
|
274
274
|
# via
|
|
275
275
|
# aiohttp
|
|
276
276
|
# yarl
|
|
277
|
-
mypy==1.
|
|
277
|
+
mypy==1.13.0
|
|
278
278
|
# via emmet-builders (setup.py)
|
|
279
279
|
mypy-extensions==1.0.0
|
|
280
280
|
# via
|
|
@@ -282,7 +282,7 @@ mypy-extensions==1.0.0
|
|
|
282
282
|
# mypy
|
|
283
283
|
natsort==8.4.0
|
|
284
284
|
# via mkdocs-awesome-pages-plugin
|
|
285
|
-
networkx==3.4.
|
|
285
|
+
networkx==3.4.2
|
|
286
286
|
# via
|
|
287
287
|
# dgl
|
|
288
288
|
# pymatgen
|
|
@@ -305,6 +305,7 @@ numpy==1.26.4
|
|
|
305
305
|
# matminer
|
|
306
306
|
# matplotlib
|
|
307
307
|
# mdanalysis
|
|
308
|
+
# monty
|
|
308
309
|
# mrcfile
|
|
309
310
|
# pandas
|
|
310
311
|
# patsy
|
|
@@ -323,6 +324,7 @@ numpy==1.26.4
|
|
|
323
324
|
# solvation-analysis
|
|
324
325
|
# spglib
|
|
325
326
|
# statsmodels
|
|
327
|
+
# symfc
|
|
326
328
|
# tidynamics
|
|
327
329
|
# tifffile
|
|
328
330
|
# torchmetrics
|
|
@@ -360,9 +362,9 @@ nvidia-nvjitlink-cu12==12.4.127
|
|
|
360
362
|
# torch
|
|
361
363
|
nvidia-nvtx-cu12==12.4.127
|
|
362
364
|
# via torch
|
|
363
|
-
orjson==3.10.
|
|
365
|
+
orjson==3.10.11
|
|
364
366
|
# via maggma
|
|
365
|
-
packaging==24.
|
|
367
|
+
packaging==24.2
|
|
366
368
|
# via
|
|
367
369
|
# lazy-loader
|
|
368
370
|
# lightning
|
|
@@ -393,7 +395,7 @@ pathspec==0.12.1
|
|
|
393
395
|
# via mkdocs
|
|
394
396
|
patsy==0.5.6
|
|
395
397
|
# via statsmodels
|
|
396
|
-
phonopy==2.
|
|
398
|
+
phonopy==2.30.0
|
|
397
399
|
# via matcalc
|
|
398
400
|
pillow==11.0.0
|
|
399
401
|
# via
|
|
@@ -439,11 +441,11 @@ pydantic==2.9.2
|
|
|
439
441
|
# pydantic-settings
|
|
440
442
|
pydantic-core==2.23.4
|
|
441
443
|
# via pydantic
|
|
442
|
-
pydantic-settings==2.6.
|
|
444
|
+
pydantic-settings==2.6.1
|
|
443
445
|
# via
|
|
444
446
|
# emmet-core
|
|
445
447
|
# maggma
|
|
446
|
-
pydash==8.0.
|
|
448
|
+
pydash==8.0.4
|
|
447
449
|
# via maggma
|
|
448
450
|
pydocstyle==6.3.0
|
|
449
451
|
# via emmet-builders (setup.py)
|
|
@@ -451,7 +453,7 @@ pyflakes==3.2.0
|
|
|
451
453
|
# via flake8
|
|
452
454
|
pygments==2.18.0
|
|
453
455
|
# via mkdocs-material
|
|
454
|
-
pymatgen==2024.10.
|
|
456
|
+
pymatgen==2024.10.29
|
|
455
457
|
# via
|
|
456
458
|
# chgnet
|
|
457
459
|
# emmet-core
|
|
@@ -466,11 +468,11 @@ pymatgen==2024.10.3
|
|
|
466
468
|
# robocrys
|
|
467
469
|
pymatgen-analysis-alloys==0.0.7
|
|
468
470
|
# via emmet-core
|
|
469
|
-
pymatgen-analysis-defects==2024.
|
|
471
|
+
pymatgen-analysis-defects==2024.10.22
|
|
470
472
|
# via emmet-core
|
|
471
473
|
pymatgen-analysis-diffusion==2024.7.15
|
|
472
474
|
# via emmet-core
|
|
473
|
-
pymdown-extensions==10.
|
|
475
|
+
pymdown-extensions==10.12
|
|
474
476
|
# via
|
|
475
477
|
# mkdocs-material
|
|
476
478
|
# mkdocstrings
|
|
@@ -487,7 +489,7 @@ pytest==8.3.3
|
|
|
487
489
|
# emmet-builders (setup.py)
|
|
488
490
|
# pytest-cov
|
|
489
491
|
# solvation-analysis
|
|
490
|
-
pytest-cov==
|
|
492
|
+
pytest-cov==6.0.0
|
|
491
493
|
# via emmet-builders (setup.py)
|
|
492
494
|
python-dateutil==2.9.0.post0
|
|
493
495
|
# via
|
|
@@ -520,7 +522,7 @@ pyyaml-env-tag==0.1
|
|
|
520
522
|
# via mkdocs
|
|
521
523
|
pyzmq==26.2.0
|
|
522
524
|
# via maggma
|
|
523
|
-
rdkit==2024.3.
|
|
525
|
+
rdkit==2024.3.6
|
|
524
526
|
# via solvation-analysis
|
|
525
527
|
referencing==0.35.1
|
|
526
528
|
# via
|
|
@@ -535,16 +537,17 @@ requests==2.32.3
|
|
|
535
537
|
# torchdata
|
|
536
538
|
robocrys==0.2.10
|
|
537
539
|
# via emmet-core
|
|
538
|
-
rpds-py==0.
|
|
540
|
+
rpds-py==0.21.0
|
|
539
541
|
# via
|
|
540
542
|
# jsonschema
|
|
541
543
|
# referencing
|
|
542
544
|
ruamel-yaml==0.18.6
|
|
543
545
|
# via
|
|
544
546
|
# maggma
|
|
547
|
+
# monty
|
|
545
548
|
# pymatgen
|
|
546
549
|
# robocrys
|
|
547
|
-
ruamel-yaml-clib==0.2.
|
|
550
|
+
ruamel-yaml-clib==0.2.12
|
|
548
551
|
# via ruamel-yaml
|
|
549
552
|
s3transfer==0.10.3
|
|
550
553
|
# via boto3
|
|
@@ -558,12 +561,14 @@ scipy==1.14.1
|
|
|
558
561
|
# dgl
|
|
559
562
|
# griddataformats
|
|
560
563
|
# mdanalysis
|
|
564
|
+
# phonopy
|
|
561
565
|
# pymatgen
|
|
562
566
|
# robocrys
|
|
563
567
|
# scikit-image
|
|
564
568
|
# scikit-learn
|
|
565
569
|
# solvation-analysis
|
|
566
570
|
# statsmodels
|
|
571
|
+
# symfc
|
|
567
572
|
seaborn==0.13.2
|
|
568
573
|
# via pymatgen-analysis-diffusion
|
|
569
574
|
seekpath==2.1.0
|
|
@@ -591,10 +596,13 @@ spglib==2.5.0
|
|
|
591
596
|
# pymatgen
|
|
592
597
|
# robocrys
|
|
593
598
|
# seekpath
|
|
599
|
+
# symfc
|
|
594
600
|
sshtunnel==0.4.0
|
|
595
601
|
# via maggma
|
|
596
602
|
statsmodels==0.14.4
|
|
597
603
|
# via solvation-analysis
|
|
604
|
+
symfc==1.1.5
|
|
605
|
+
# via phonopy
|
|
598
606
|
sympy==1.13.1
|
|
599
607
|
# via
|
|
600
608
|
# matminer
|
|
@@ -612,7 +620,7 @@ tidynamics==1.1.2
|
|
|
612
620
|
# via transport-analysis
|
|
613
621
|
tifffile==2024.9.20
|
|
614
622
|
# via scikit-image
|
|
615
|
-
torch==2.5.
|
|
623
|
+
torch==2.5.1
|
|
616
624
|
# via
|
|
617
625
|
# chgnet
|
|
618
626
|
# lightning
|
|
@@ -624,13 +632,13 @@ torchdata==0.7.1
|
|
|
624
632
|
# via
|
|
625
633
|
# dgl
|
|
626
634
|
# matgl
|
|
627
|
-
torchmetrics==1.5.
|
|
635
|
+
torchmetrics==1.5.2
|
|
628
636
|
# via
|
|
629
637
|
# lightning
|
|
630
638
|
# pytorch-lightning
|
|
631
639
|
tornado==6.4.1
|
|
632
640
|
# via livereload
|
|
633
|
-
tqdm==4.
|
|
641
|
+
tqdm==4.67.0
|
|
634
642
|
# via
|
|
635
643
|
# dgl
|
|
636
644
|
# lightning
|
|
@@ -643,11 +651,11 @@ transport-analysis==0.1.2
|
|
|
643
651
|
# via emmet-builders (setup.py)
|
|
644
652
|
triton==3.1.0
|
|
645
653
|
# via torch
|
|
646
|
-
typeguard==4.
|
|
654
|
+
typeguard==4.4.1
|
|
647
655
|
# via inflect
|
|
648
656
|
types-requests==2.32.0.20241016
|
|
649
657
|
# via emmet-builders (setup.py)
|
|
650
|
-
types-setuptools==75.
|
|
658
|
+
types-setuptools==75.3.0.20241107
|
|
651
659
|
# via emmet-builders (setup.py)
|
|
652
660
|
typing-extensions==4.12.2
|
|
653
661
|
# via
|
|
@@ -673,9 +681,9 @@ urllib3==2.2.3
|
|
|
673
681
|
# requests
|
|
674
682
|
# torchdata
|
|
675
683
|
# types-requests
|
|
676
|
-
virtualenv==20.27.
|
|
684
|
+
virtualenv==20.27.1
|
|
677
685
|
# via pre-commit
|
|
678
|
-
watchdog==
|
|
686
|
+
watchdog==6.0.0
|
|
679
687
|
# via mkdocs
|
|
680
688
|
wcmatch==10.0
|
|
681
689
|
# via mkdocs-awesome-pages-plugin
|
|
@@ -683,7 +691,7 @@ wincertstore==0.2.1
|
|
|
683
691
|
# via emmet-builders (setup.py)
|
|
684
692
|
wrapt==1.16.0
|
|
685
693
|
# via smart-open
|
|
686
|
-
yarl==1.
|
|
694
|
+
yarl==1.17.1
|
|
687
695
|
# via aiohttp
|
|
688
696
|
|
|
689
697
|
# The following packages are considered to be unsafe in a requirements file:
|
|
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|
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|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/sound_velocity.py
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/basic_descriptors.py
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|
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/corrected_entries.py
RENAMED
|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/dielectric.py
RENAMED
|
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RENAMED
|
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/electrodes.py
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/oxidation_states.py
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|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/piezoelectric.py
RENAMED
|
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/provenance.py
RENAMED
|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/similarity.py
RENAMED
|
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/substrates.py
RENAMED
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/mobility/migration_graph.py
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/metal_binding.py
RENAMED
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/trajectory.py
RENAMED
|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz
RENAMED
|
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|
{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/dependency_links.txt
RENAMED
|
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{emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_corrected_entries_thermo.py
RENAMED
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