emmet-builders 0.84.3rc3__tar.gz → 0.84.3rc4__tar.gz

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  1. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/PKG-INFO +1 -1
  2. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.10.txt +25 -17
  4. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.10_extras.txt +40 -32
  5. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.11.txt +25 -17
  6. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/ubuntu-latest_py3.11_extras.txt +40 -32
  7. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/MANIFEST.in +0 -0
  8. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/__init__.py +0 -0
  9. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/__init__.py +0 -0
  10. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/phonon.py +0 -0
  11. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/abinit/sound_velocity.py +0 -0
  12. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/feff/__init__.py +0 -0
  13. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/feff/xas.py +0 -0
  14. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/__init__.py +0 -0
  15. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/absorption_spectrum.py +0 -0
  16. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/alloys.py +0 -0
  17. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/basic_descriptors.py +0 -0
  18. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/bonds.py +0 -0
  19. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/chemenv.py +0 -0
  20. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/corrected_entries.py +0 -0
  21. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/dielectric.py +0 -0
  22. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/elasticity.py +0 -0
  23. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/electrodes.py +0 -0
  24. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/electronic_structure.py +0 -0
  25. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/magnetism.py +0 -0
  26. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/ml.py +0 -0
  27. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/optimade.py +0 -0
  28. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/oxidation_states.py +0 -0
  29. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/piezoelectric.py +0 -0
  30. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/provenance.py +0 -0
  31. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/robocrys.py +0 -0
  32. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/similarity.py +0 -0
  33. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/substrates.py +0 -0
  34. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/summary.py +0 -0
  35. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/materials/thermo.py +0 -0
  36. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/matscholar/missing_compositions.py +0 -0
  37. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/mobility/__init__.py +0 -0
  38. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/mobility/migration_graph.py +0 -0
  39. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/__init__.py +0 -0
  40. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/atomic.py +0 -0
  41. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/bonds.py +0 -0
  42. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/electric.py +0 -0
  43. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/metal_binding.py +0 -0
  44. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/orbitals.py +0 -0
  45. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/redox.py +0 -0
  46. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/summary.py +0 -0
  47. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/thermo.py +0 -0
  48. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/trajectory.py +0 -0
  49. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/molecules/vibration.py +0 -0
  50. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/qchem/__init__.py +0 -0
  51. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/qchem/molecules.py +0 -0
  52. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/settings.py +0 -0
  53. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/utils.py +0 -0
  54. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/__init__.py +0 -0
  55. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/materials.py +0 -0
  56. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  57. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet/builders/vasp/task_validator.py +0 -0
  58. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/SOURCES.txt +0 -0
  59. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/dependency_links.txt +0 -0
  60. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/not-zip-safe +0 -0
  61. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/requires.txt +0 -0
  62. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/emmet_builders.egg-info/top_level.txt +0 -0
  63. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/requirements/deployment.txt +0 -0
  64. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/setup.cfg +0 -0
  65. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/setup.py +0 -0
  66. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/__init__.py +0 -0
  67. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/conftest.py +0 -0
  68. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/__init__.py +0 -0
  69. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_atomic.py +0 -0
  70. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_bonds.py +0 -0
  71. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_electric.py +0 -0
  72. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_metal_binding.py +0 -0
  73. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_orbitals.py +0 -0
  74. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_redox.py +0 -0
  75. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_summary.py +0 -0
  76. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_thermo.py +0 -0
  77. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_trajectory.py +0 -0
  78. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/molecules/test_vibration.py +0 -0
  79. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_absorption.py +0 -0
  80. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_basic_descriptors.py +0 -0
  81. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_chemenv.py +0 -0
  82. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_corrected_entries_thermo.py +0 -0
  83. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_dielectric.py +0 -0
  84. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_elasticity.py +0 -0
  85. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_electronic_structure.py +0 -0
  86. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_magnetism.py +0 -0
  87. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_materials.py +0 -0
  88. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_ml.py +0 -0
  89. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_mobility.py +0 -0
  90. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_oxidation.py +0 -0
  91. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_piezoelectric.py +0 -0
  92. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_qchem.py +0 -0
  93. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_similarity.py +0 -0
  94. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_summary.py +0 -0
  95. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_utils.py +0 -0
  96. {emmet-builders-0.84.3rc3 → emmet-builders-0.84.3rc4}/tests/test_vasp.py +0 -0
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: emmet-builders
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- Version: 0.84.3rc3
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+ Version: 0.84.3rc4
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  Summary: Builders for the Emmet Library
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
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  Name: emmet-builders
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- Version: 0.84.3rc3
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+ Version: 0.84.3rc4
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  Summary: Builders for the Emmet Library
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
@@ -19,9 +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==1.35.44
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+ boto3==1.35.57
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  # via maggma
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- botocore==1.35.44
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+ botocore==1.35.57
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  # via
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  # boto3
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  # s3transfer
@@ -117,7 +117,7 @@ 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==2024.7.30
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+ monty==2024.10.21
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  # via
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  # emmet-core
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  # maggma
@@ -129,7 +129,7 @@ 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==0.4.4
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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
@@ -140,7 +140,7 @@ msgpack==1.1.0
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  # maggma
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  # mmtf-python
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  # mp-api
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- networkx==3.4.1
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+ networkx==3.4.2
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  # via
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  # pymatgen
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  # robocrys
@@ -157,6 +157,7 @@ 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
@@ -175,10 +176,11 @@ 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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  # tifffile
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- orjson==3.10.7
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+ orjson==3.10.11
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  # via maggma
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- packaging==24.1
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+ packaging==24.2
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  # via
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  # lazy-loader
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  # matplotlib
@@ -202,7 +204,7 @@ paramiko==3.5.0
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  # via sshtunnel
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  patsy==0.5.6
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  # via statsmodels
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- phonopy==2.28.0
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+ phonopy==2.30.0
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  # via matcalc
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  pillow==11.0.0
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  # via
@@ -232,13 +234,13 @@ pydantic==2.9.2
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  # pydantic-settings
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  pydantic-core==2.23.4
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  # via pydantic
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- pydantic-settings==2.6.0
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+ pydantic-settings==2.6.1
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  # via
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  # emmet-core
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  # maggma
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- pydash==8.0.3
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+ pydash==8.0.4
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  # via maggma
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- pymatgen==2024.10.3
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+ pymatgen==2024.10.29
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  # via
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  # emmet-core
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  # matcalc
@@ -251,7 +253,7 @@ 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==2024.7.19
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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
@@ -283,7 +285,7 @@ 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==2024.3.5
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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
@@ -296,16 +298,17 @@ requests==2.32.3
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  # pymatgen
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  robocrys==0.2.10
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  # via emmet-core
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- rpds-py==0.20.0
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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==0.2.8
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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
@@ -318,12 +321,14 @@ 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
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  seekpath==2.1.0
@@ -349,10 +354,13 @@ spglib==2.5.0
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  # pymatgen
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  # robocrys
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  # seekpath
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+ # symfc
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  sshtunnel==0.4.0
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  # via maggma
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  statsmodels==0.14.4
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  # via solvation-analysis
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+ symfc==1.1.5
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+ # via phonopy
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  sympy==1.13.3
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  # via
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  # matminer
@@ -369,13 +377,13 @@ tifffile==2024.9.20
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  # via scikit-image
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  tomli==2.0.2
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  # via pytest
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- tqdm==4.66.5
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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==4.3.0
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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
@@ -30,9 +30,9 @@ 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==1.35.44
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+ boto3==1.35.57
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  # via maggma
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- botocore==1.35.44
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+ botocore==1.35.57
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  # via
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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]==7.6.3
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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
@@ -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==1.4.1
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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]==2024.9.0
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+ fsspec[http]==2024.10.0
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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
115
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  htmlmin2==0.1.13
116
116
  # via mkdocs-minify-plugin
117
- identify==2.6.1
117
+ identify==2.6.2
118
118
  # via pre-commit
119
119
  idna==3.10
120
120
  # via
@@ -241,17 +241,17 @@ mkdocs-material-extensions==1.3.1
241
241
  # mkdocs-material
242
242
  mkdocs-minify-plugin==0.8.0
243
243
  # via emmet-builders (setup.py)
244
- mkdocstrings[python]==0.26.2
244
+ mkdocstrings[python]==0.27.0
245
245
  # via
246
246
  # emmet-builders (setup.py)
247
247
  # mkdocstrings-python
248
- mkdocstrings-python==1.12.1
248
+ mkdocstrings-python==1.12.2
249
249
  # via mkdocstrings
250
250
  mmtf-python==1.1.3
251
251
  # via mdanalysis
252
252
  mongomock==4.2.0.post1
253
253
  # via maggma
254
- monty==2024.7.30
254
+ monty==2024.10.21
255
255
  # via
256
256
  # emmet-core
257
257
  # maggma
@@ -263,7 +263,7 @@ more-itertools==10.5.0
263
263
  # via inflect
264
264
  mp-api==0.42.2
265
265
  # via robocrys
266
- mp-pyrho==0.4.4
266
+ mp-pyrho==0.4.5
267
267
  # via pymatgen-analysis-defects
268
268
  mpmath==1.3.0
269
269
  # via sympy
@@ -278,7 +278,7 @@ multidict==6.1.0
278
278
  # via
279
279
  # aiohttp
280
280
  # yarl
281
- mypy==1.12.0
281
+ mypy==1.13.0
282
282
  # via emmet-builders (setup.py)
283
283
  mypy-extensions==1.0.0
284
284
  # via
@@ -286,7 +286,7 @@ mypy-extensions==1.0.0
286
286
  # mypy
287
287
  natsort==8.4.0
288
288
  # via mkdocs-awesome-pages-plugin
289
- networkx==3.4.1
289
+ networkx==3.4.2
290
290
  # via
291
291
  # dgl
292
292
  # pymatgen
@@ -309,6 +309,7 @@ numpy==1.26.4
309
309
  # matminer
310
310
  # matplotlib
311
311
  # mdanalysis
312
+ # monty
312
313
  # mrcfile
313
314
  # pandas
314
315
  # patsy
@@ -327,6 +328,7 @@ numpy==1.26.4
327
328
  # solvation-analysis
328
329
  # spglib
329
330
  # statsmodels
331
+ # symfc
330
332
  # tidynamics
331
333
  # tifffile
332
334
  # torchmetrics
@@ -364,9 +366,9 @@ nvidia-nvjitlink-cu12==12.4.127
364
366
  # torch
365
367
  nvidia-nvtx-cu12==12.4.127
366
368
  # via torch
367
- orjson==3.10.7
369
+ orjson==3.10.11
368
370
  # via maggma
369
- packaging==24.1
371
+ packaging==24.2
370
372
  # via
371
373
  # lazy-loader
372
374
  # lightning
@@ -397,7 +399,7 @@ pathspec==0.12.1
397
399
  # via mkdocs
398
400
  patsy==0.5.6
399
401
  # via statsmodels
400
- phonopy==2.28.0
402
+ phonopy==2.30.0
401
403
  # via matcalc
402
404
  pillow==11.0.0
403
405
  # via
@@ -443,11 +445,11 @@ pydantic==2.9.2
443
445
  # pydantic-settings
444
446
  pydantic-core==2.23.4
445
447
  # via pydantic
446
- pydantic-settings==2.6.0
448
+ pydantic-settings==2.6.1
447
449
  # via
448
450
  # emmet-core
449
451
  # maggma
450
- pydash==8.0.3
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==2024.10.3
460
+ pymatgen==2024.10.29
459
461
  # via
460
462
  # chgnet
461
463
  # emmet-core
@@ -470,11 +472,11 @@ pymatgen==2024.10.3
470
472
  # robocrys
471
473
  pymatgen-analysis-alloys==0.0.7
472
474
  # via emmet-core
473
- pymatgen-analysis-defects==2024.7.19
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==10.11.2
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==5.0.0
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==2024.3.5
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==0.20.0
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==0.2.8
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==2.5.0
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==1.5.0
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==4.66.5
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==4.3.0
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==75.2.0.20241018
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==20.27.0
694
+ virtualenv==20.27.1
687
695
  # via pre-commit
688
- watchdog==5.0.3
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==1.15.5
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==1.35.44
22
+ boto3==1.35.57
23
23
  # via maggma
24
- botocore==1.35.44
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==2024.7.30
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==0.4.4
130
+ mp-pyrho==0.4.5
131
131
  # via pymatgen-analysis-defects
132
132
  mpmath==1.3.0
133
133
  # via sympy
@@ -138,7 +138,7 @@ msgpack==1.1.0
138
138
  # maggma
139
139
  # mmtf-python
140
140
  # mp-api
141
- networkx==3.4.1
141
+ networkx==3.4.2
142
142
  # via
143
143
  # pymatgen
144
144
  # robocrys
@@ -155,6 +155,7 @@ numpy==1.26.4
155
155
  # matminer
156
156
  # matplotlib
157
157
  # mdanalysis
158
+ # monty
158
159
  # mrcfile
159
160
  # pandas
160
161
  # patsy
@@ -173,10 +174,11 @@ numpy==1.26.4
173
174
  # solvation-analysis
174
175
  # spglib
175
176
  # statsmodels
177
+ # symfc
176
178
  # tifffile
177
- orjson==3.10.7
179
+ orjson==3.10.11
178
180
  # via maggma
179
- packaging==24.1
181
+ packaging==24.2
180
182
  # via
181
183
  # lazy-loader
182
184
  # matplotlib
@@ -200,7 +202,7 @@ paramiko==3.5.0
200
202
  # via sshtunnel
201
203
  patsy==0.5.6
202
204
  # via statsmodels
203
- phonopy==2.28.0
205
+ phonopy==2.30.0
204
206
  # via matcalc
205
207
  pillow==11.0.0
206
208
  # via
@@ -230,13 +232,13 @@ pydantic==2.9.2
230
232
  # pydantic-settings
231
233
  pydantic-core==2.23.4
232
234
  # via pydantic
233
- pydantic-settings==2.6.0
235
+ pydantic-settings==2.6.1
234
236
  # via
235
237
  # emmet-core
236
238
  # maggma
237
- pydash==8.0.3
239
+ pydash==8.0.4
238
240
  # via maggma
239
- pymatgen==2024.10.3
241
+ pymatgen==2024.10.29
240
242
  # via
241
243
  # emmet-core
242
244
  # matcalc
@@ -249,7 +251,7 @@ pymatgen==2024.10.3
249
251
  # robocrys
250
252
  pymatgen-analysis-alloys==0.0.7
251
253
  # via emmet-core
252
- pymatgen-analysis-defects==2024.7.19
254
+ pymatgen-analysis-defects==2024.10.22
253
255
  # via emmet-core
254
256
  pymatgen-analysis-diffusion==2024.7.15
255
257
  # via emmet-core
@@ -281,7 +283,7 @@ pyyaml==6.0.2
281
283
  # pybtex
282
284
  pyzmq==26.2.0
283
285
  # via maggma
284
- rdkit==2024.3.5
286
+ rdkit==2024.3.6
285
287
  # via solvation-analysis
286
288
  referencing==0.35.1
287
289
  # via
@@ -294,16 +296,17 @@ requests==2.32.3
294
296
  # pymatgen
295
297
  robocrys==0.2.10
296
298
  # via emmet-core
297
- rpds-py==0.20.0
299
+ rpds-py==0.21.0
298
300
  # via
299
301
  # jsonschema
300
302
  # referencing
301
303
  ruamel-yaml==0.18.6
302
304
  # via
303
305
  # maggma
306
+ # monty
304
307
  # pymatgen
305
308
  # robocrys
306
- ruamel-yaml-clib==0.2.8
309
+ ruamel-yaml-clib==0.2.12
307
310
  # via ruamel-yaml
308
311
  s3transfer==0.10.3
309
312
  # via boto3
@@ -316,12 +319,14 @@ scipy==1.14.1
316
319
  # ase
317
320
  # griddataformats
318
321
  # mdanalysis
322
+ # phonopy
319
323
  # pymatgen
320
324
  # robocrys
321
325
  # scikit-image
322
326
  # scikit-learn
323
327
  # solvation-analysis
324
328
  # statsmodels
329
+ # symfc
325
330
  seaborn==0.13.2
326
331
  # via pymatgen-analysis-diffusion
327
332
  seekpath==2.1.0
@@ -347,10 +352,13 @@ spglib==2.5.0
347
352
  # pymatgen
348
353
  # robocrys
349
354
  # seekpath
355
+ # symfc
350
356
  sshtunnel==0.4.0
351
357
  # via maggma
352
358
  statsmodels==0.14.4
353
359
  # via solvation-analysis
360
+ symfc==1.1.5
361
+ # via phonopy
354
362
  sympy==1.13.3
355
363
  # via
356
364
  # matminer
@@ -365,13 +373,13 @@ threadpoolctl==3.5.0
365
373
  # scikit-learn
366
374
  tifffile==2024.9.20
367
375
  # via scikit-image
368
- tqdm==4.66.5
376
+ tqdm==4.67.0
369
377
  # via
370
378
  # maggma
371
379
  # matminer
372
380
  # mdanalysis
373
381
  # pymatgen
374
- typeguard==4.3.0
382
+ typeguard==4.4.1
375
383
  # via inflect
376
384
  typing-extensions==4.12.2
377
385
  # via
@@ -28,9 +28,9 @@ attrs==24.2.0
28
28
  # referencing
29
29
  bcrypt==4.2.0
30
30
  # via paramiko
31
- boto3==1.35.44
31
+ boto3==1.35.57
32
32
  # via maggma
33
- botocore==1.35.44
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]==7.6.3
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==1.4.1
94
+ frozenlist==1.5.0
95
95
  # via
96
96
  # aiohttp
97
97
  # aiosignal
98
- fsspec[http]==2024.9.0
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==2.6.1
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]==0.26.2
240
+ mkdocstrings[python]==0.27.0
241
241
  # via
242
242
  # emmet-builders (setup.py)
243
243
  # mkdocstrings-python
244
- mkdocstrings-python==1.12.1
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==2024.7.30
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==0.4.4
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==1.12.0
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==3.4.1
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==3.10.7
365
+ orjson==3.10.11
364
366
  # via maggma
365
- packaging==24.1
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==2.28.0
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==2.6.0
444
+ pydantic-settings==2.6.1
443
445
  # via
444
446
  # emmet-core
445
447
  # maggma
446
- pydash==8.0.3
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==2024.10.3
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==2024.7.19
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==10.11.2
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==5.0.0
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==2024.3.5
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==0.20.0
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==0.2.8
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==2.5.0
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==1.5.0
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==4.66.5
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==4.3.0
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==75.2.0.20241018
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==20.27.0
684
+ virtualenv==20.27.1
677
685
  # via pre-commit
678
- watchdog==5.0.3
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==1.15.5
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: