emmet-builders 0.84.2rc9__tar.gz → 0.84.3rc0__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-0.84.2rc9 → emmet-builders-0.84.3rc0}/PKG-INFO +1 -1
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/PKG-INFO +1 -1
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.10.txt +43 -11
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.10_extras.txt +49 -15
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.11.txt +43 -11
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.11_extras.txt +49 -15
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/MANIFEST.in +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/phonon.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/sound_velocity.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/feff/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/feff/xas.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/absorption_spectrum.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/alloys.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/basic_descriptors.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/bonds.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/chemenv.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/corrected_entries.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/dielectric.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/elasticity.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/electrodes.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/electronic_structure.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/magnetism.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/ml.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/optimade.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/oxidation_states.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/piezoelectric.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/provenance.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/robocrys.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/similarity.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/substrates.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/summary.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/thermo.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/matscholar/missing_compositions.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/mobility/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/mobility/migration_graph.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/atomic.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/bonds.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/metal_binding.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/orbitals.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/redox.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/summary.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/thermo.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/vibration.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/qchem/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/qchem/molecules.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/settings.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/utils.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/materials.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/task_validator.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/SOURCES.txt +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/dependency_links.txt +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/not-zip-safe +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/requires.txt +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/top_level.txt +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/deployment.txt +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/setup.cfg +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/setup.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/conftest.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/__init__.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_atomic.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_bonds.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_metal_binding.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_orbitals.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_redox.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_summary.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_thermo.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/molecules/test_vibration.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_absorption.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_basic_descriptors.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_chemenv.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_corrected_entries_thermo.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_dielectric.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_elasticity.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_electronic_structure.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_magnetism.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_materials.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_ml.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_mobility.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_oxidation.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_piezoelectric.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_qchem.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_similarity.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_summary.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_utils.py +0 -0
- {emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_vasp.py +0 -0
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# via
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# matcalc
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# jsonlines
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# referencing
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bcrypt==4.2.0
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boto3==1.35.
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boto3==1.35.26
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botocore==1.35.
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# maggma
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# pymongo
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emmet-core[all]==0.84.
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emmet-core[all]==0.84.2
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# via
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# mp-api
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fonttools==4.
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|
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# via pymatgen
|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.10_extras.txt
RENAMED
|
@@ -6,7 +6,7 @@
|
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#
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
|
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# virtualenv
|
|
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|
|
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|
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|
|
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|
|
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# via matplotlib
|
|
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|
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|
|
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# via
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
|
@@ -191,6 +198,7 @@ matplotlib==3.9.2
|
|
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|
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|
|
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|
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|
|
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|
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|
|
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# via flake8
|
|
@@ -255,6 +263,8 @@ more-itertools==10.5.0
|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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# via pre-commit
|
|
@@ -293,6 +304,7 @@ numpy==1.26.4
|
|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
@@ -302,16 +314,21 @@ numpy==1.26.4
|
|
|
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|
|
303
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|
|
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|
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|
|
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+
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|
|
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|
+
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|
|
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|
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|
|
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|
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|
|
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|
+
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|
|
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|
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|
|
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323
|
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|
|
324
|
+
# seaborn
|
|
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|
# seekpath
|
|
310
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|
# shapely
|
|
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|
# solvation-analysis
|
|
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|
# spglib
|
|
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|
# statsmodels
|
|
314
330
|
# tidynamics
|
|
331
|
+
# tifffile
|
|
315
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|
# torchmetrics
|
|
316
333
|
nvidia-cublas-cu12==12.1.3.1
|
|
317
334
|
# via
|
|
@@ -350,6 +367,7 @@ orjson==3.10.7
|
|
|
350
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|
# via maggma
|
|
351
368
|
packaging==24.1
|
|
352
369
|
# via
|
|
370
|
+
# lazy-loader
|
|
353
371
|
# lightning
|
|
354
372
|
# lightning-utilities
|
|
355
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|
# matplotlib
|
|
@@ -359,15 +377,17 @@ packaging==24.1
|
|
|
359
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|
# plotly
|
|
360
378
|
# pytest
|
|
361
379
|
# pytorch-lightning
|
|
380
|
+
# scikit-image
|
|
362
381
|
# statsmodels
|
|
363
382
|
# torchmetrics
|
|
364
383
|
palettable==3.3.3
|
|
365
384
|
# via pymatgen
|
|
366
|
-
pandas==2.2.
|
|
385
|
+
pandas==2.2.3
|
|
367
386
|
# via
|
|
368
387
|
# maggma
|
|
369
388
|
# matminer
|
|
370
389
|
# pymatgen
|
|
390
|
+
# seaborn
|
|
371
391
|
# solvation-analysis
|
|
372
392
|
# statsmodels
|
|
373
393
|
paramiko==3.5.0
|
|
@@ -380,8 +400,10 @@ phonopy==2.28.0
|
|
|
380
400
|
# via matcalc
|
|
381
401
|
pillow==10.4.0
|
|
382
402
|
# via
|
|
403
|
+
# imageio
|
|
383
404
|
# matplotlib
|
|
384
405
|
# rdkit
|
|
406
|
+
# scikit-image
|
|
385
407
|
platformdirs==4.3.6
|
|
386
408
|
# via
|
|
387
409
|
# mkdocs-get-deps
|
|
@@ -430,7 +452,7 @@ pyflakes==3.2.0
|
|
|
430
452
|
# via flake8
|
|
431
453
|
pygments==2.18.0
|
|
432
454
|
# via mkdocs-material
|
|
433
|
-
pymatgen==2024.
|
|
455
|
+
pymatgen==2024.9.17.1
|
|
434
456
|
# via
|
|
435
457
|
# chgnet
|
|
436
458
|
# emmet-core
|
|
@@ -438,18 +460,22 @@ pymatgen==2024.4.13
|
|
|
438
460
|
# matgl
|
|
439
461
|
# matminer
|
|
440
462
|
# mp-api
|
|
463
|
+
# mp-pyrho
|
|
441
464
|
# pymatgen-analysis-alloys
|
|
465
|
+
# pymatgen-analysis-defects
|
|
442
466
|
# pymatgen-analysis-diffusion
|
|
443
467
|
# robocrys
|
|
444
468
|
pymatgen-analysis-alloys==0.0.6
|
|
445
469
|
# via emmet-core
|
|
446
|
-
pymatgen-analysis-
|
|
470
|
+
pymatgen-analysis-defects==2024.7.19
|
|
447
471
|
# via emmet-core
|
|
448
|
-
|
|
472
|
+
pymatgen-analysis-diffusion==2024.7.15
|
|
473
|
+
# via emmet-core
|
|
474
|
+
pymdown-extensions==10.10.1
|
|
449
475
|
# via
|
|
450
476
|
# mkdocs-material
|
|
451
477
|
# mkdocstrings
|
|
452
|
-
pymongo==4.9
|
|
478
|
+
pymongo==4.9.1
|
|
453
479
|
# via
|
|
454
480
|
# maggma
|
|
455
481
|
# matminer
|
|
@@ -523,6 +549,8 @@ ruamel-yaml-clib==0.2.8
|
|
|
523
549
|
# via ruamel-yaml
|
|
524
550
|
s3transfer==0.10.2
|
|
525
551
|
# via boto3
|
|
552
|
+
scikit-image==0.24.0
|
|
553
|
+
# via pymatgen-analysis-defects
|
|
526
554
|
scikit-learn==1.5.2
|
|
527
555
|
# via matminer
|
|
528
556
|
scipy==1.14.1
|
|
@@ -533,9 +561,12 @@ scipy==1.14.1
|
|
|
533
561
|
# mdanalysis
|
|
534
562
|
# pymatgen
|
|
535
563
|
# robocrys
|
|
564
|
+
# scikit-image
|
|
536
565
|
# scikit-learn
|
|
537
566
|
# solvation-analysis
|
|
538
567
|
# statsmodels
|
|
568
|
+
seaborn==0.13.2
|
|
569
|
+
# via pymatgen-analysis-diffusion
|
|
539
570
|
seekpath==2.1.0
|
|
540
571
|
# via emmet-core
|
|
541
572
|
sentinels==1.0.0
|
|
@@ -565,7 +596,7 @@ sshtunnel==0.4.0
|
|
|
565
596
|
# via maggma
|
|
566
597
|
statsmodels==0.14.3
|
|
567
598
|
# via solvation-analysis
|
|
568
|
-
sympy==1.13.
|
|
599
|
+
sympy==1.13.3
|
|
569
600
|
# via
|
|
570
601
|
# matminer
|
|
571
602
|
# pymatgen
|
|
@@ -580,6 +611,8 @@ threadpoolctl==3.5.0
|
|
|
580
611
|
# scikit-learn
|
|
581
612
|
tidynamics==1.1.2
|
|
582
613
|
# via transport-analysis
|
|
614
|
+
tifffile==2024.9.20
|
|
615
|
+
# via scikit-image
|
|
583
616
|
tomli==2.0.1
|
|
584
617
|
# via
|
|
585
618
|
# coverage
|
|
@@ -624,6 +657,7 @@ types-setuptools==75.1.0.20240917
|
|
|
624
657
|
# via emmet-builders (setup.py)
|
|
625
658
|
typing-extensions==4.12.2
|
|
626
659
|
# via
|
|
660
|
+
# chgnet
|
|
627
661
|
# emmet-core
|
|
628
662
|
# lightning
|
|
629
663
|
# lightning-utilities
|
|
@@ -636,7 +670,7 @@ typing-extensions==4.12.2
|
|
|
636
670
|
# pytorch-lightning
|
|
637
671
|
# torch
|
|
638
672
|
# typeguard
|
|
639
|
-
tzdata==2024.
|
|
673
|
+
tzdata==2024.2
|
|
640
674
|
# via pandas
|
|
641
675
|
uncertainties==3.2.2
|
|
642
676
|
# via pymatgen
|
|
@@ -656,7 +690,7 @@ wincertstore==0.2.1
|
|
|
656
690
|
# via emmet-builders (setup.py)
|
|
657
691
|
wrapt==1.16.0
|
|
658
692
|
# via smart-open
|
|
659
|
-
yarl==1.
|
|
693
|
+
yarl==1.12.1
|
|
660
694
|
# via aiohttp
|
|
661
695
|
|
|
662
696
|
# The following packages are considered to be unsafe in a requirements file:
|
|
@@ -9,7 +9,9 @@ aioitertools==0.12.0
|
|
|
9
9
|
annotated-types==0.7.0
|
|
10
10
|
# via pydantic
|
|
11
11
|
ase==3.23.0
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12
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# via
|
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12
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+
# via
|
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13
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# matcalc
|
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# pymatgen-analysis-diffusion
|
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attrs==24.2.0
|
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# via
|
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# jsonlines
|
|
@@ -17,9 +19,9 @@ attrs==24.2.0
|
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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==1.35.26
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# via maggma
|
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botocore==1.35.
|
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+
botocore==1.35.26
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# via
|
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# boto3
|
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25
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# s3transfer
|
|
@@ -41,13 +43,13 @@ dnspython==2.6.1
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# via
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# maggma
|
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# pymongo
|
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emmet-core[all]==0.84.
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+
emmet-core[all]==0.84.2
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# via
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# emmet-builders (setup.py)
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# mp-api
|
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fasteners==0.19
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49
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# via mdanalysis
|
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-
fonttools==4.
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+
fonttools==4.54.1
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# via matplotlib
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griddataformats==1.0.2
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# via mdanalysis
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@@ -55,6 +57,8 @@ h5py==3.11.0
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# via phonopy
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idna==3.10
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# via requests
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imageio==2.35.1
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# via scikit-image
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inflect==7.4.0
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# via robocrys
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iniconfig==2.0.0
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@@ -80,6 +84,8 @@ kiwisolver==1.4.7
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# via matplotlib
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latexcodec==3.0.0
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# via pybtex
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lazy-loader==0.4
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# via scikit-image
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maggma==0.69.3
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# via
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# emmet-builders (setup.py)
|
|
@@ -96,6 +102,7 @@ matplotlib==3.9.2
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# mdanalysis
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# phonopy
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# pymatgen
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# seaborn
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# solvation-analysis
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mda-xdrlib==0.2.0
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# via mdanalysis
|
|
@@ -120,6 +127,8 @@ 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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# via pymatgen-analysis-defects
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mpmath==1.3.0
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# via sympy
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mrcfile==1.5.3
|
|
@@ -133,6 +142,7 @@ networkx==3.3
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# via
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# robocrys
|
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# scikit-image
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numpy==1.26.4
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# via
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# ase
|
|
@@ -140,6 +150,7 @@ numpy==1.26.4
|
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# griddataformats
|
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# h5py
|
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# imageio
|
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|
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# matminer
|
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# matplotlib
|
|
@@ -149,32 +160,40 @@ numpy==1.26.4
|
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|
# patsy
|
|
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# phonopy
|
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# pymatgen
|
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# pymatgen-analysis-defects
|
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# pymatgen-analysis-diffusion
|
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# rdkit
|
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# robocrys
|
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+
# scikit-image
|
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# scikit-learn
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# scipy
|
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# seaborn
|
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# seekpath
|
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# shapely
|
|
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# solvation-analysis
|
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# spglib
|
|
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# statsmodels
|
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# tifffile
|
|
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177
|
orjson==3.10.7
|
|
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|
# via maggma
|
|
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packaging==24.1
|
|
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# via
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# lazy-loader
|
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|
# matplotlib
|
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|
# mdanalysis
|
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|
# mongomock
|
|
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|
# plotly
|
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|
# pytest
|
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# scikit-image
|
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# statsmodels
|
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|
palettable==3.3.3
|
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# via pymatgen
|
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pandas==2.2.
|
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+
pandas==2.2.3
|
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# via
|
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# maggma
|
|
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|
# matminer
|
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|
# pymatgen
|
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# seaborn
|
|
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|
# solvation-analysis
|
|
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|
# statsmodels
|
|
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|
paramiko==3.5.0
|
|
@@ -185,8 +204,10 @@ phonopy==2.28.0
|
|
|
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# via matcalc
|
|
186
205
|
pillow==10.4.0
|
|
187
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# via
|
|
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|
+
# imageio
|
|
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208
|
# matplotlib
|
|
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# rdkit
|
|
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# scikit-image
|
|
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|
plotly==5.24.1
|
|
191
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|
# via
|
|
192
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|
# pymatgen
|
|
@@ -215,20 +236,24 @@ pydantic-settings==2.5.2
|
|
|
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|
# maggma
|
|
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|
pydash==8.0.3
|
|
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|
# via maggma
|
|
218
|
-
pymatgen==2024.
|
|
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|
+
pymatgen==2024.9.17.1
|
|
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|
# via
|
|
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|
# emmet-core
|
|
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|
# matcalc
|
|
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|
# matminer
|
|
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|
# mp-api
|
|
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|
+
# mp-pyrho
|
|
224
246
|
# pymatgen-analysis-alloys
|
|
247
|
+
# pymatgen-analysis-defects
|
|
225
248
|
# pymatgen-analysis-diffusion
|
|
226
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|
# robocrys
|
|
227
250
|
pymatgen-analysis-alloys==0.0.6
|
|
228
251
|
# via emmet-core
|
|
229
|
-
pymatgen-analysis-
|
|
252
|
+
pymatgen-analysis-defects==2024.7.19
|
|
253
|
+
# via emmet-core
|
|
254
|
+
pymatgen-analysis-diffusion==2024.7.15
|
|
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255
|
# via emmet-core
|
|
231
|
-
pymongo==4.9
|
|
256
|
+
pymongo==4.9.1
|
|
232
257
|
# via
|
|
233
258
|
# maggma
|
|
234
259
|
# matminer
|
|
@@ -282,6 +307,8 @@ ruamel-yaml-clib==0.2.8
|
|
|
282
307
|
# via ruamel-yaml
|
|
283
308
|
s3transfer==0.10.2
|
|
284
309
|
# via boto3
|
|
310
|
+
scikit-image==0.24.0
|
|
311
|
+
# via pymatgen-analysis-defects
|
|
285
312
|
scikit-learn==1.5.2
|
|
286
313
|
# via matminer
|
|
287
314
|
scipy==1.14.1
|
|
@@ -291,9 +318,12 @@ scipy==1.14.1
|
|
|
291
318
|
# mdanalysis
|
|
292
319
|
# pymatgen
|
|
293
320
|
# robocrys
|
|
321
|
+
# scikit-image
|
|
294
322
|
# scikit-learn
|
|
295
323
|
# solvation-analysis
|
|
296
324
|
# statsmodels
|
|
325
|
+
seaborn==0.13.2
|
|
326
|
+
# via pymatgen-analysis-diffusion
|
|
297
327
|
seekpath==2.1.0
|
|
298
328
|
# via emmet-core
|
|
299
329
|
sentinels==1.0.0
|
|
@@ -321,7 +351,7 @@ sshtunnel==0.4.0
|
|
|
321
351
|
# via maggma
|
|
322
352
|
statsmodels==0.14.3
|
|
323
353
|
# via solvation-analysis
|
|
324
|
-
sympy==1.13.
|
|
354
|
+
sympy==1.13.3
|
|
325
355
|
# via
|
|
326
356
|
# matminer
|
|
327
357
|
# pymatgen
|
|
@@ -333,6 +363,8 @@ threadpoolctl==3.5.0
|
|
|
333
363
|
# via
|
|
334
364
|
# mdanalysis
|
|
335
365
|
# scikit-learn
|
|
366
|
+
tifffile==2024.9.20
|
|
367
|
+
# via scikit-image
|
|
336
368
|
tqdm==4.66.5
|
|
337
369
|
# via
|
|
338
370
|
# maggma
|
|
@@ -349,7 +381,7 @@ typing-extensions==4.12.2
|
|
|
349
381
|
# pydantic-core
|
|
350
382
|
# pydash
|
|
351
383
|
# typeguard
|
|
352
|
-
tzdata==2024.
|
|
384
|
+
tzdata==2024.2
|
|
353
385
|
# via pandas
|
|
354
386
|
uncertainties==3.2.2
|
|
355
387
|
# via pymatgen
|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.11_extras.txt
RENAMED
|
@@ -6,7 +6,7 @@
|
|
|
6
6
|
#
|
|
7
7
|
aiohappyeyeballs==2.4.0
|
|
8
8
|
# via aiohttp
|
|
9
|
-
aiohttp==3.10.
|
|
9
|
+
aiohttp==3.10.6
|
|
10
10
|
# via fsspec
|
|
11
11
|
aioitertools==0.12.0
|
|
12
12
|
# via maggma
|
|
@@ -19,6 +19,7 @@ ase==3.23.0
|
|
|
19
19
|
# chgnet
|
|
20
20
|
# matcalc
|
|
21
21
|
# matgl
|
|
22
|
+
# pymatgen-analysis-diffusion
|
|
22
23
|
attrs==24.2.0
|
|
23
24
|
# via
|
|
24
25
|
# aiohttp
|
|
@@ -27,9 +28,9 @@ attrs==24.2.0
|
|
|
27
28
|
# referencing
|
|
28
29
|
bcrypt==4.2.0
|
|
29
30
|
# via paramiko
|
|
30
|
-
boto3==1.35.
|
|
31
|
+
boto3==1.35.26
|
|
31
32
|
# via maggma
|
|
32
|
-
botocore==1.35.
|
|
33
|
+
botocore==1.35.26
|
|
33
34
|
# via
|
|
34
35
|
# boto3
|
|
35
36
|
# s3transfer
|
|
@@ -45,7 +46,7 @@ cfgv==3.4.0
|
|
|
45
46
|
# via pre-commit
|
|
46
47
|
charset-normalizer==3.3.2
|
|
47
48
|
# via requests
|
|
48
|
-
chgnet==0.
|
|
49
|
+
chgnet==0.4.0
|
|
49
50
|
# via emmet-core
|
|
50
51
|
click==8.1.7
|
|
51
52
|
# via
|
|
@@ -66,14 +67,16 @@ cycler==0.12.1
|
|
|
66
67
|
cython==3.0.11
|
|
67
68
|
# via chgnet
|
|
68
69
|
dgl==2.1.0
|
|
69
|
-
# via
|
|
70
|
+
# via
|
|
71
|
+
# emmet-core
|
|
72
|
+
# matgl
|
|
70
73
|
distlib==0.3.8
|
|
71
74
|
# via virtualenv
|
|
72
75
|
dnspython==2.6.1
|
|
73
76
|
# via
|
|
74
77
|
# maggma
|
|
75
78
|
# pymongo
|
|
76
|
-
emmet-core[all,ml]==0.84.
|
|
79
|
+
emmet-core[all,ml]==0.84.2
|
|
77
80
|
# via
|
|
78
81
|
# emmet-builders (setup.py)
|
|
79
82
|
# mp-api
|
|
@@ -86,7 +89,7 @@ filelock==3.16.1
|
|
|
86
89
|
# virtualenv
|
|
87
90
|
flake8==7.1.1
|
|
88
91
|
# via emmet-builders (setup.py)
|
|
89
|
-
fonttools==4.
|
|
92
|
+
fonttools==4.54.1
|
|
90
93
|
# via matplotlib
|
|
91
94
|
frozenlist==1.4.1
|
|
92
95
|
# via
|
|
@@ -113,6 +116,8 @@ idna==3.10
|
|
|
113
116
|
# via
|
|
114
117
|
# requests
|
|
115
118
|
# yarl
|
|
119
|
+
imageio==2.35.1
|
|
120
|
+
# via scikit-image
|
|
116
121
|
inflect==7.4.0
|
|
117
122
|
# via robocrys
|
|
118
123
|
iniconfig==2.0.0
|
|
@@ -147,6 +152,8 @@ kiwisolver==1.4.7
|
|
|
147
152
|
# via matplotlib
|
|
148
153
|
latexcodec==3.0.0
|
|
149
154
|
# via pybtex
|
|
155
|
+
lazy-loader==0.4
|
|
156
|
+
# via scikit-image
|
|
150
157
|
lightning==2.4.0
|
|
151
158
|
# via matgl
|
|
152
159
|
lightning-utilities==0.11.7
|
|
@@ -187,6 +194,7 @@ matplotlib==3.9.2
|
|
|
187
194
|
# mdanalysis
|
|
188
195
|
# phonopy
|
|
189
196
|
# pymatgen
|
|
197
|
+
# seaborn
|
|
190
198
|
# solvation-analysis
|
|
191
199
|
mccabe==0.7.0
|
|
192
200
|
# via flake8
|
|
@@ -251,6 +259,8 @@ more-itertools==10.5.0
|
|
|
251
259
|
# via inflect
|
|
252
260
|
mp-api==0.42.2
|
|
253
261
|
# via robocrys
|
|
262
|
+
mp-pyrho==0.4.4
|
|
263
|
+
# via pymatgen-analysis-defects
|
|
254
264
|
mpmath==1.3.0
|
|
255
265
|
# via sympy
|
|
256
266
|
mrcfile==1.5.3
|
|
@@ -277,6 +287,7 @@ networkx==3.3
|
|
|
277
287
|
# dgl
|
|
278
288
|
# pymatgen
|
|
279
289
|
# robocrys
|
|
290
|
+
# scikit-image
|
|
280
291
|
# torch
|
|
281
292
|
nodeenv==1.9.1
|
|
282
293
|
# via pre-commit
|
|
@@ -289,6 +300,7 @@ numpy==1.26.4
|
|
|
289
300
|
# emmet-core
|
|
290
301
|
# griddataformats
|
|
291
302
|
# h5py
|
|
303
|
+
# imageio
|
|
292
304
|
# maggma
|
|
293
305
|
# matminer
|
|
294
306
|
# matplotlib
|
|
@@ -298,16 +310,21 @@ numpy==1.26.4
|
|
|
298
310
|
# patsy
|
|
299
311
|
# phonopy
|
|
300
312
|
# pymatgen
|
|
313
|
+
# pymatgen-analysis-defects
|
|
314
|
+
# pymatgen-analysis-diffusion
|
|
301
315
|
# rdkit
|
|
302
316
|
# robocrys
|
|
317
|
+
# scikit-image
|
|
303
318
|
# scikit-learn
|
|
304
319
|
# scipy
|
|
320
|
+
# seaborn
|
|
305
321
|
# seekpath
|
|
306
322
|
# shapely
|
|
307
323
|
# solvation-analysis
|
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308
324
|
# spglib
|
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309
325
|
# statsmodels
|
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310
326
|
# tidynamics
|
|
327
|
+
# tifffile
|
|
311
328
|
# torchmetrics
|
|
312
329
|
nvidia-cublas-cu12==12.1.3.1
|
|
313
330
|
# via
|
|
@@ -346,6 +363,7 @@ orjson==3.10.7
|
|
|
346
363
|
# via maggma
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347
364
|
packaging==24.1
|
|
348
365
|
# via
|
|
366
|
+
# lazy-loader
|
|
349
367
|
# lightning
|
|
350
368
|
# lightning-utilities
|
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351
369
|
# matplotlib
|
|
@@ -355,15 +373,17 @@ packaging==24.1
|
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355
373
|
# plotly
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356
374
|
# pytest
|
|
357
375
|
# pytorch-lightning
|
|
376
|
+
# scikit-image
|
|
358
377
|
# statsmodels
|
|
359
378
|
# torchmetrics
|
|
360
379
|
palettable==3.3.3
|
|
361
380
|
# via pymatgen
|
|
362
|
-
pandas==2.2.
|
|
381
|
+
pandas==2.2.3
|
|
363
382
|
# via
|
|
364
383
|
# maggma
|
|
365
384
|
# matminer
|
|
366
385
|
# pymatgen
|
|
386
|
+
# seaborn
|
|
367
387
|
# solvation-analysis
|
|
368
388
|
# statsmodels
|
|
369
389
|
paramiko==3.5.0
|
|
@@ -376,8 +396,10 @@ phonopy==2.28.0
|
|
|
376
396
|
# via matcalc
|
|
377
397
|
pillow==10.4.0
|
|
378
398
|
# via
|
|
399
|
+
# imageio
|
|
379
400
|
# matplotlib
|
|
380
401
|
# rdkit
|
|
402
|
+
# scikit-image
|
|
381
403
|
platformdirs==4.3.6
|
|
382
404
|
# via
|
|
383
405
|
# mkdocs-get-deps
|
|
@@ -426,7 +448,7 @@ pyflakes==3.2.0
|
|
|
426
448
|
# via flake8
|
|
427
449
|
pygments==2.18.0
|
|
428
450
|
# via mkdocs-material
|
|
429
|
-
pymatgen==2024.
|
|
451
|
+
pymatgen==2024.9.17.1
|
|
430
452
|
# via
|
|
431
453
|
# chgnet
|
|
432
454
|
# emmet-core
|
|
@@ -434,18 +456,22 @@ pymatgen==2024.4.13
|
|
|
434
456
|
# matgl
|
|
435
457
|
# matminer
|
|
436
458
|
# mp-api
|
|
459
|
+
# mp-pyrho
|
|
437
460
|
# pymatgen-analysis-alloys
|
|
461
|
+
# pymatgen-analysis-defects
|
|
438
462
|
# pymatgen-analysis-diffusion
|
|
439
463
|
# robocrys
|
|
440
464
|
pymatgen-analysis-alloys==0.0.6
|
|
441
465
|
# via emmet-core
|
|
442
|
-
pymatgen-analysis-
|
|
466
|
+
pymatgen-analysis-defects==2024.7.19
|
|
443
467
|
# via emmet-core
|
|
444
|
-
|
|
468
|
+
pymatgen-analysis-diffusion==2024.7.15
|
|
469
|
+
# via emmet-core
|
|
470
|
+
pymdown-extensions==10.10.1
|
|
445
471
|
# via
|
|
446
472
|
# mkdocs-material
|
|
447
473
|
# mkdocstrings
|
|
448
|
-
pymongo==4.9
|
|
474
|
+
pymongo==4.9.1
|
|
449
475
|
# via
|
|
450
476
|
# maggma
|
|
451
477
|
# matminer
|
|
@@ -519,6 +545,8 @@ ruamel-yaml-clib==0.2.8
|
|
|
519
545
|
# via ruamel-yaml
|
|
520
546
|
s3transfer==0.10.2
|
|
521
547
|
# via boto3
|
|
548
|
+
scikit-image==0.24.0
|
|
549
|
+
# via pymatgen-analysis-defects
|
|
522
550
|
scikit-learn==1.5.2
|
|
523
551
|
# via matminer
|
|
524
552
|
scipy==1.14.1
|
|
@@ -529,9 +557,12 @@ scipy==1.14.1
|
|
|
529
557
|
# mdanalysis
|
|
530
558
|
# pymatgen
|
|
531
559
|
# robocrys
|
|
560
|
+
# scikit-image
|
|
532
561
|
# scikit-learn
|
|
533
562
|
# solvation-analysis
|
|
534
563
|
# statsmodels
|
|
564
|
+
seaborn==0.13.2
|
|
565
|
+
# via pymatgen-analysis-diffusion
|
|
535
566
|
seekpath==2.1.0
|
|
536
567
|
# via emmet-core
|
|
537
568
|
sentinels==1.0.0
|
|
@@ -561,7 +592,7 @@ sshtunnel==0.4.0
|
|
|
561
592
|
# via maggma
|
|
562
593
|
statsmodels==0.14.3
|
|
563
594
|
# via solvation-analysis
|
|
564
|
-
sympy==1.13.
|
|
595
|
+
sympy==1.13.3
|
|
565
596
|
# via
|
|
566
597
|
# matminer
|
|
567
598
|
# pymatgen
|
|
@@ -576,6 +607,8 @@ threadpoolctl==3.5.0
|
|
|
576
607
|
# scikit-learn
|
|
577
608
|
tidynamics==1.1.2
|
|
578
609
|
# via transport-analysis
|
|
610
|
+
tifffile==2024.9.20
|
|
611
|
+
# via scikit-image
|
|
579
612
|
torch==2.4.1
|
|
580
613
|
# via
|
|
581
614
|
# chgnet
|
|
@@ -615,6 +648,7 @@ types-setuptools==75.1.0.20240917
|
|
|
615
648
|
# via emmet-builders (setup.py)
|
|
616
649
|
typing-extensions==4.12.2
|
|
617
650
|
# via
|
|
651
|
+
# chgnet
|
|
618
652
|
# emmet-core
|
|
619
653
|
# lightning
|
|
620
654
|
# lightning-utilities
|
|
@@ -626,7 +660,7 @@ typing-extensions==4.12.2
|
|
|
626
660
|
# pytorch-lightning
|
|
627
661
|
# torch
|
|
628
662
|
# typeguard
|
|
629
|
-
tzdata==2024.
|
|
663
|
+
tzdata==2024.2
|
|
630
664
|
# via pandas
|
|
631
665
|
uncertainties==3.2.2
|
|
632
666
|
# via pymatgen
|
|
@@ -646,7 +680,7 @@ wincertstore==0.2.1
|
|
|
646
680
|
# via emmet-builders (setup.py)
|
|
647
681
|
wrapt==1.16.0
|
|
648
682
|
# via smart-open
|
|
649
|
-
yarl==1.
|
|
683
|
+
yarl==1.12.1
|
|
650
684
|
# via aiohttp
|
|
651
685
|
|
|
652
686
|
# The following packages are considered to be unsafe in a requirements file:
|
|
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|
|
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|
|
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|
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/sound_velocity.py
RENAMED
|
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|
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|
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|
|
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|
|
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|
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/basic_descriptors.py
RENAMED
|
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|
|
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|
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/corrected_entries.py
RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/dielectric.py
RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/elasticity.py
RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/electrodes.py
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|
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RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/piezoelectric.py
RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/provenance.py
RENAMED
|
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|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/similarity.py
RENAMED
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/materials/substrates.py
RENAMED
|
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|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/mobility/migration_graph.py
RENAMED
|
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|
|
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|
|
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|
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/metal_binding.py
RENAMED
|
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|
|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/mp_potcar_stats.json.gz
RENAMED
|
File without changes
|
|
File without changes
|
|
File without changes
|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/dependency_links.txt
RENAMED
|
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|
|
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|
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|
{emmet-builders-0.84.2rc9 → emmet-builders-0.84.3rc0}/tests/test_corrected_entries_thermo.py
RENAMED
|
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|
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|
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|
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|
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