emmet-builders 0.84.6rc3__tar.gz → 0.84.6rc4__tar.gz

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  1. {emmet_builders-0.84.6rc3/emmet_builders.egg-info → emmet_builders-0.84.6rc4}/PKG-INFO +1 -1
  2. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4/emmet_builders.egg-info}/PKG-INFO +1 -1
  3. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10.txt +35 -34
  4. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.10_extras.txt +61 -59
  5. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11.txt +35 -34
  6. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/ubuntu-latest_py3.11_extras.txt +60 -59
  7. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/MANIFEST.in +0 -0
  8. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/__init__.py +0 -0
  9. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/__init__.py +0 -0
  10. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/phonon.py +0 -0
  11. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/abinit/sound_velocity.py +0 -0
  12. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/feff/__init__.py +0 -0
  13. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/feff/xas.py +0 -0
  14. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/__init__.py +0 -0
  15. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/absorption_spectrum.py +0 -0
  16. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/alloys.py +0 -0
  17. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/basic_descriptors.py +0 -0
  18. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/bonds.py +0 -0
  19. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/chemenv.py +0 -0
  20. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/corrected_entries.py +0 -0
  21. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/dielectric.py +0 -0
  22. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/elasticity.py +0 -0
  23. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electrodes.py +0 -0
  24. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/electronic_structure.py +0 -0
  25. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/magnetism.py +0 -0
  26. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/ml.py +0 -0
  27. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/optimade.py +0 -0
  28. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/oxidation_states.py +0 -0
  29. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/piezoelectric.py +0 -0
  30. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/provenance.py +0 -0
  31. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/robocrys.py +0 -0
  32. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/similarity.py +0 -0
  33. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/substrates.py +0 -0
  34. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/summary.py +0 -0
  35. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/materials/thermo.py +0 -0
  36. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/matscholar/missing_compositions.py +0 -0
  37. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/__init__.py +0 -0
  38. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/mobility/migration_graph.py +0 -0
  39. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/__init__.py +0 -0
  40. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/atomic.py +0 -0
  41. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/bonds.py +0 -0
  42. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/electric.py +0 -0
  43. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/metal_binding.py +0 -0
  44. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/orbitals.py +0 -0
  45. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/redox.py +0 -0
  46. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/summary.py +0 -0
  47. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/thermo.py +0 -0
  48. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/trajectory.py +0 -0
  49. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/molecules/vibration.py +0 -0
  50. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/__init__.py +0 -0
  51. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/qchem/molecules.py +0 -0
  52. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/settings.py +0 -0
  53. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/utils.py +0 -0
  54. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/__init__.py +0 -0
  55. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/materials.py +0 -0
  56. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  57. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet/builders/vasp/task_validator.py +0 -0
  58. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/SOURCES.txt +0 -0
  59. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/dependency_links.txt +0 -0
  60. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/not-zip-safe +0 -0
  61. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/requires.txt +0 -0
  62. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/emmet_builders.egg-info/top_level.txt +0 -0
  63. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/requirements/deployment.txt +0 -0
  64. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/setup.cfg +0 -0
  65. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/setup.py +0 -0
  66. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/__init__.py +0 -0
  67. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/conftest.py +0 -0
  68. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/__init__.py +0 -0
  69. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_atomic.py +0 -0
  70. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_bonds.py +0 -0
  71. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_electric.py +0 -0
  72. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_metal_binding.py +0 -0
  73. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_orbitals.py +0 -0
  74. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_redox.py +0 -0
  75. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_summary.py +0 -0
  76. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_thermo.py +0 -0
  77. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_trajectory.py +0 -0
  78. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/molecules/test_vibration.py +0 -0
  79. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_absorption.py +0 -0
  80. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_basic_descriptors.py +0 -0
  81. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_chemenv.py +0 -0
  82. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_corrected_entries_thermo.py +0 -0
  83. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_dielectric.py +0 -0
  84. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_elasticity.py +0 -0
  85. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_electronic_structure.py +0 -0
  86. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_magnetism.py +0 -0
  87. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_materials.py +0 -0
  88. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_ml.py +0 -0
  89. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_mobility.py +0 -0
  90. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_oxidation.py +0 -0
  91. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_piezoelectric.py +0 -0
  92. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_qchem.py +0 -0
  93. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_similarity.py +0 -0
  94. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_summary.py +0 -0
  95. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_utils.py +0 -0
  96. {emmet_builders-0.84.6rc3 → emmet_builders-0.84.6rc4}/tests/test_vasp.py +0 -0
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.2
2
2
  Name: emmet-builders
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- Version: 0.84.6rc3
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+ Version: 0.84.6rc4
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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: 2.2
2
2
  Name: emmet-builders
3
- Version: 0.84.6rc3
3
+ Version: 0.84.6rc4
4
4
  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
@@ -12,20 +12,20 @@ ase==3.24.0
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  # via
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  # matcalc
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  # pymatgen-analysis-diffusion
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- attrs==24.3.0
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+ attrs==25.1.0
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  # via
17
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  # jsonlines
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  # jsonschema
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  # referencing
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  bcrypt==4.2.1
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  # via paramiko
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- boto3==1.35.95
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+ boto3==1.36.18
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  # via maggma
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- botocore==1.35.95
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+ botocore==1.36.18
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  # via
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  # boto3
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  # s3transfer
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- certifi==2024.12.14
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+ certifi==2025.1.31
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  # via requests
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  cffi==1.17.1
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  # via
@@ -35,7 +35,7 @@ charset-normalizer==3.4.1
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  # via requests
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  contourpy==1.3.1
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  # via matplotlib
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- cryptography==44.0.0
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+ cryptography==44.0.1
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  # via paramiko
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  cycler==0.12.1
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  # via matplotlib
@@ -51,7 +51,7 @@ exceptiongroup==1.2.2
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  # via pytest
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  fasteners==0.19
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  # via mdanalysis
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- fonttools==4.55.3
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+ fonttools==4.56.0
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  # via matplotlib
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  griddataformats==1.0.2
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  # via mdanalysis
@@ -59,7 +59,7 @@ h5py==3.12.1
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  # via phonopy
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  idna==3.10
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  # via requests
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- imageio==2.36.1
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+ imageio==2.37.0
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  # via scikit-image
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  inflect==7.5.0
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  # via robocrys
@@ -88,7 +88,7 @@ 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==0.71.1
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+ maggma==0.71.4
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  # via
93
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  # emmet-builders (setup.py)
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  # mp-api
@@ -123,7 +123,7 @@ mmtf-python==1.1.3
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  # via mdanalysis
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  mongomock==4.3.0
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  # via maggma
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- monty==2025.1.3
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+ monty==2025.1.9
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  # via
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  # emmet-core
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  # maggma
@@ -131,7 +131,7 @@ monty==2025.1.3
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  # mp-api
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  # pymatgen
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  # robocrys
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- more-itertools==10.5.0
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+ more-itertools==10.6.0
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  # via inflect
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  mp-api==0.45.1
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  # via robocrys
@@ -139,13 +139,15 @@ 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
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- mrcfile==1.5.3
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+ mrcfile==1.5.4
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  # via griddataformats
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  msgpack==1.1.0
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  # via
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  # maggma
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  # mmtf-python
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  # mp-api
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+ narwhals==1.26.0
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+ # via plotly
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  networkx==3.4.2
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  # via
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  # pymatgen
@@ -186,7 +188,7 @@ numpy==1.26.4
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  # symfc
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  # tifffile
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  # waterdynamics
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- orjson==3.10.14
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+ orjson==3.10.15
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  # via maggma
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  packaging==24.2
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  # via
@@ -208,13 +210,13 @@ pandas==2.2.3
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  # seaborn
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  # solvation-analysis
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  # statsmodels
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- paramiko==3.5.0
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+ paramiko==3.5.1
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  # via sshtunnel
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  pathsimanalysis==1.2.0
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  # via mdanalysis
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  patsy==1.0.1
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  # via statsmodels
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- phonopy==2.34.0
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+ phonopy==2.37.0
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  # via matcalc
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  pillow==11.1.0
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  # via
@@ -222,7 +224,7 @@ pillow==11.1.0
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  # matplotlib
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  # rdkit
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  # scikit-image
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- plotly==5.24.1
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+ plotly==6.0.0
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  # via
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  # pymatgen
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  # solvation-analysis
@@ -237,7 +239,7 @@ pybtex==0.24.0
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  # robocrys
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  pycparser==2.22
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  # via cffi
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- pydantic==2.10.4
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+ pydantic==2.10.6
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  # via
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  # emmet-core
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  # maggma
@@ -248,9 +250,9 @@ pydantic-settings==2.7.1
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  # via
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  # emmet-core
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  # maggma
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- pydash==8.0.4
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+ pydash==8.0.5
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  # via maggma
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- pymatgen==2024.11.13
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+ pymatgen==2025.1.24
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  # via
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  # emmet-core
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  # matcalc
@@ -263,7 +265,7 @@ pymatgen==2024.11.13
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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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+ pymatgen-analysis-defects==2025.1.18
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  # via emmet-core
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  pymatgen-analysis-diffusion==2024.7.15
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  # via emmet-core
@@ -285,7 +287,7 @@ python-dateutil==2.9.0.post0
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  # pandas
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  python-dotenv==1.0.1
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  # via pydantic-settings
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- pytz==2024.2
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+ pytz==2025.1
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  # via
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  # mongomock
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  # pandas
@@ -293,11 +295,11 @@ pyyaml==6.0.2
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  # via
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  # phonopy
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  # pybtex
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- pyzmq==26.2.0
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+ pyzmq==26.2.1
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  # via maggma
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- rdkit==2024.9.4
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+ rdkit==2024.9.5
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  # via solvation-analysis
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- referencing==0.35.1
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+ referencing==0.36.2
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  # via
302
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  # jsonschema
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  # jsonschema-specifications
@@ -320,13 +322,13 @@ ruamel-yaml==0.18.10
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  # robocrys
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  ruamel-yaml-clib==0.2.12
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  # via ruamel-yaml
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- s3transfer==0.10.4
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+ s3transfer==0.11.2
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  # via boto3
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- scikit-image==0.25.0
327
+ scikit-image==0.25.1
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  # via pymatgen-analysis-defects
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- scikit-learn==1.6.0
329
+ scikit-learn==1.6.1
328
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  # via matminer
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- scipy==1.15.0
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+ scipy==1.15.1
330
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  # via
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  # ase
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  # griddataformats
@@ -345,7 +347,7 @@ seekpath==2.1.0
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  # via emmet-core
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  sentinels==1.0.0
347
349
  # via mongomock
348
- shapely==2.0.6
350
+ shapely==2.0.7
349
351
  # via pymatgen-analysis-alloys
350
352
  six==1.17.0
351
353
  # via
@@ -368,7 +370,7 @@ sshtunnel==0.4.0
368
370
  # via maggma
369
371
  statsmodels==0.14.4
370
372
  # via solvation-analysis
371
- symfc==1.2.1
373
+ symfc==1.3.3
372
374
  # via phonopy
373
375
  sympy==1.13.3
374
376
  # via
@@ -376,13 +378,11 @@ sympy==1.13.3
376
378
  # pymatgen
377
379
  tabulate==0.9.0
378
380
  # via pymatgen
379
- tenacity==9.0.0
380
- # via plotly
381
381
  threadpoolctl==3.5.0
382
382
  # via
383
383
  # mdanalysis
384
384
  # scikit-learn
385
- tifffile==2024.12.12
385
+ tifffile==2025.1.10
386
386
  # via scikit-image
387
387
  tomli==2.2.1
388
388
  # via pytest
@@ -401,8 +401,9 @@ typing-extensions==4.12.2
401
401
  # pydantic
402
402
  # pydantic-core
403
403
  # pydash
404
+ # referencing
404
405
  # typeguard
405
- tzdata==2024.2
406
+ tzdata==2025.1
406
407
  # via pandas
407
408
  uncertainties==3.2.2
408
409
  # via pymatgen
@@ -412,7 +413,7 @@ urllib3==2.3.0
412
413
  # requests
413
414
  waterdynamics==1.2.0
414
415
  # via mdanalysis
415
- wrapt==1.17.0
416
+ wrapt==1.17.2
416
417
  # via smart-open
417
418
 
418
419
  # The following packages are considered to be unsafe in a requirements file:
@@ -4,9 +4,9 @@
4
4
  #
5
5
  # pip-compile --all-extras --output-file=requirements/ubuntu-latest_py3.10_extras.txt
6
6
  #
7
- aiohappyeyeballs==2.4.4
7
+ aiohappyeyeballs==2.4.6
8
8
  # via aiohttp
9
- aiohttp==3.11.11
9
+ aiohttp==3.11.12
10
10
  # via fsspec
11
11
  aioitertools==0.12.0
12
12
  # via maggma
@@ -22,7 +22,7 @@ ase==3.24.0
22
22
  # pymatgen-analysis-diffusion
23
23
  async-timeout==5.0.1
24
24
  # via aiohttp
25
- attrs==24.3.0
25
+ attrs==25.1.0
26
26
  # via
27
27
  # aiohttp
28
28
  # jsonlines
@@ -30,15 +30,15 @@ attrs==24.3.0
30
30
  # referencing
31
31
  bcrypt==4.2.1
32
32
  # via paramiko
33
- boto3==1.35.95
33
+ boto3==1.36.18
34
34
  # via maggma
35
- botocore==1.35.95
35
+ botocore==1.36.18
36
36
  # via
37
37
  # boto3
38
38
  # s3transfer
39
39
  bracex==2.5.post1
40
40
  # via wcmatch
41
- certifi==2024.12.14
41
+ certifi==2025.1.31
42
42
  # via requests
43
43
  cffi==1.17.1
44
44
  # via
@@ -51,22 +51,20 @@ charset-normalizer==3.4.1
51
51
  chgnet==0.4.0
52
52
  # via emmet-core
53
53
  click==8.1.8
54
- # via
55
- # mkdocs
56
- # mkdocstrings
54
+ # via mkdocs
57
55
  colorama==0.4.6
58
56
  # via griffe
59
57
  contourpy==1.3.1
60
58
  # via matplotlib
61
- coverage[toml]==7.6.10
59
+ coverage[toml]==7.6.12
62
60
  # via pytest-cov
63
- cryptography==44.0.0
61
+ cryptography==44.0.1
64
62
  # via paramiko
65
63
  csscompressor==0.9.5
66
64
  # via mkdocs-minify-plugin
67
65
  cycler==0.12.1
68
66
  # via matplotlib
69
- cython==3.0.11
67
+ cython==3.0.12
70
68
  # via chgnet
71
69
  dgl==2.1.0
72
70
  # via
@@ -86,20 +84,19 @@ exceptiongroup==1.2.2
86
84
  # via pytest
87
85
  fasteners==0.19
88
86
  # via mdanalysis
89
- filelock==3.16.1
87
+ filelock==3.17.0
90
88
  # via
91
89
  # torch
92
- # triton
93
90
  # virtualenv
94
91
  flake8==7.1.1
95
92
  # via emmet-builders (setup.py)
96
- fonttools==4.55.3
93
+ fonttools==4.56.0
97
94
  # via matplotlib
98
95
  frozenlist==1.5.0
99
96
  # via
100
97
  # aiohttp
101
98
  # aiosignal
102
- fsspec[http]==2024.12.0
99
+ fsspec[http]==2025.2.0
103
100
  # via
104
101
  # lightning
105
102
  # pytorch-lightning
@@ -108,19 +105,19 @@ ghp-import==2.1.0
108
105
  # via mkdocs
109
106
  griddataformats==1.0.2
110
107
  # via mdanalysis
111
- griffe==1.5.4
108
+ griffe==1.5.7
112
109
  # via mkdocstrings-python
113
110
  h5py==3.12.1
114
111
  # via phonopy
115
112
  htmlmin2==0.1.13
116
113
  # via mkdocs-minify-plugin
117
- identify==2.6.5
114
+ identify==2.6.7
118
115
  # via pre-commit
119
116
  idna==3.10
120
117
  # via
121
118
  # requests
122
119
  # yarl
123
- imageio==2.36.1
120
+ imageio==2.37.0
124
121
  # via scikit-image
125
122
  inflect==7.5.0
126
123
  # via robocrys
@@ -160,14 +157,14 @@ lazy-loader==0.4
160
157
  # via scikit-image
161
158
  lightning==2.5.0.post0
162
159
  # via matgl
163
- lightning-utilities==0.11.9
160
+ lightning-utilities==0.12.0
164
161
  # via
165
162
  # lightning
166
163
  # pytorch-lightning
167
164
  # torchmetrics
168
165
  livereload==2.7.1
169
166
  # via emmet-builders (setup.py)
170
- maggma==0.71.1
167
+ maggma==0.71.4
171
168
  # via
172
169
  # emmet-builders (setup.py)
173
170
  # mp-api
@@ -229,14 +226,16 @@ mkdocs==1.6.1
229
226
  # mkdocs-material
230
227
  # mkdocs-minify-plugin
231
228
  # mkdocstrings
232
- mkdocs-autorefs==1.2.0
229
+ mkdocs-autorefs==1.3.1
233
230
  # via
234
231
  # mkdocstrings
235
232
  # mkdocstrings-python
236
233
  mkdocs-awesome-pages-plugin==2.10.1
237
234
  # via emmet-builders (setup.py)
238
235
  mkdocs-get-deps==0.2.0
239
- # via mkdocs
236
+ # via
237
+ # mkdocs
238
+ # mkdocstrings
240
239
  mkdocs-markdownextradata-plugin==0.2.6
241
240
  # via emmet-builders (setup.py)
242
241
  mkdocs-material==8.2.16
@@ -247,17 +246,17 @@ mkdocs-material-extensions==1.3.1
247
246
  # mkdocs-material
248
247
  mkdocs-minify-plugin==0.8.0
249
248
  # via emmet-builders (setup.py)
250
- mkdocstrings[python]==0.27.0
249
+ mkdocstrings[python]==0.28.0
251
250
  # via
252
251
  # emmet-builders (setup.py)
253
252
  # mkdocstrings-python
254
- mkdocstrings-python==1.13.0
253
+ mkdocstrings-python==1.15.0
255
254
  # via mkdocstrings
256
255
  mmtf-python==1.1.3
257
256
  # via mdanalysis
258
257
  mongomock==4.3.0
259
258
  # via maggma
260
- monty==2025.1.3
259
+ monty==2025.1.9
261
260
  # via
262
261
  # emmet-core
263
262
  # maggma
@@ -265,7 +264,7 @@ monty==2025.1.3
265
264
  # mp-api
266
265
  # pymatgen
267
266
  # robocrys
268
- more-itertools==10.5.0
267
+ more-itertools==10.6.0
269
268
  # via inflect
270
269
  mp-api==0.45.1
271
270
  # via robocrys
@@ -273,7 +272,7 @@ mp-pyrho==0.4.5
273
272
  # via pymatgen-analysis-defects
274
273
  mpmath==1.3.0
275
274
  # via sympy
276
- mrcfile==1.5.3
275
+ mrcfile==1.5.4
277
276
  # via griddataformats
278
277
  msgpack==1.1.0
279
278
  # via
@@ -284,12 +283,14 @@ multidict==6.1.0
284
283
  # via
285
284
  # aiohttp
286
285
  # yarl
287
- mypy==1.14.1
286
+ mypy==1.15.0
288
287
  # via emmet-builders (setup.py)
289
288
  mypy-extensions==1.0.0
290
289
  # via
291
290
  # emmet-builders (setup.py)
292
291
  # mypy
292
+ narwhals==1.26.0
293
+ # via plotly
293
294
  natsort==8.4.0
294
295
  # via mkdocs-awesome-pages-plugin
295
296
  networkx==3.4.2
@@ -363,6 +364,8 @@ nvidia-cusparse-cu12==12.3.1.170
363
364
  # via
364
365
  # nvidia-cusolver-cu12
365
366
  # torch
367
+ nvidia-cusparselt-cu12==0.6.2
368
+ # via torch
366
369
  nvidia-ml-py3==7.352.0
367
370
  # via chgnet
368
371
  nvidia-nccl-cu12==2.21.5
@@ -374,7 +377,7 @@ nvidia-nvjitlink-cu12==12.4.127
374
377
  # torch
375
378
  nvidia-nvtx-cu12==12.4.127
376
379
  # via torch
377
- orjson==3.10.14
380
+ orjson==3.10.15
378
381
  # via maggma
379
382
  packaging==24.2
380
383
  # via
@@ -401,7 +404,7 @@ pandas==2.2.3
401
404
  # seaborn
402
405
  # solvation-analysis
403
406
  # statsmodels
404
- paramiko==3.5.0
407
+ paramiko==3.5.1
405
408
  # via sshtunnel
406
409
  pathsimanalysis==1.2.0
407
410
  # via mdanalysis
@@ -409,7 +412,7 @@ pathspec==0.12.1
409
412
  # via mkdocs
410
413
  patsy==1.0.1
411
414
  # via statsmodels
412
- phonopy==2.34.0
415
+ phonopy==2.37.0
413
416
  # via matcalc
414
417
  pillow==11.1.0
415
418
  # via
@@ -420,15 +423,14 @@ pillow==11.1.0
420
423
  platformdirs==4.3.6
421
424
  # via
422
425
  # mkdocs-get-deps
423
- # mkdocstrings
424
426
  # virtualenv
425
- plotly==5.24.1
427
+ plotly==6.0.0
426
428
  # via
427
429
  # pymatgen
428
430
  # solvation-analysis
429
431
  pluggy==1.5.0
430
432
  # via pytest
431
- pre-commit==4.0.1
433
+ pre-commit==4.1.0
432
434
  # via emmet-builders (setup.py)
433
435
  propcache==0.2.1
434
436
  # via
@@ -449,7 +451,7 @@ pycodestyle==2.12.1
449
451
  # flake8
450
452
  pycparser==2.22
451
453
  # via cffi
452
- pydantic==2.10.4
454
+ pydantic==2.10.6
453
455
  # via
454
456
  # emmet-core
455
457
  # maggma
@@ -461,7 +463,7 @@ pydantic-settings==2.7.1
461
463
  # via
462
464
  # emmet-core
463
465
  # maggma
464
- pydash==8.0.4
466
+ pydash==8.0.5
465
467
  # via maggma
466
468
  pydocstyle==6.3.0
467
469
  # via emmet-builders (setup.py)
@@ -469,7 +471,7 @@ pyflakes==3.2.0
469
471
  # via flake8
470
472
  pygments==2.19.1
471
473
  # via mkdocs-material
472
- pymatgen==2024.11.13
474
+ pymatgen==2025.1.24
473
475
  # via
474
476
  # chgnet
475
477
  # emmet-core
@@ -484,11 +486,11 @@ pymatgen==2024.11.13
484
486
  # robocrys
485
487
  pymatgen-analysis-alloys==0.0.7
486
488
  # via emmet-core
487
- pymatgen-analysis-defects==2024.10.22
489
+ pymatgen-analysis-defects==2025.1.18
488
490
  # via emmet-core
489
491
  pymatgen-analysis-diffusion==2024.7.15
490
492
  # via emmet-core
491
- pymdown-extensions==10.14
493
+ pymdown-extensions==10.14.3
492
494
  # via
493
495
  # mkdocs-material
494
496
  # mkdocstrings
@@ -518,7 +520,7 @@ python-dotenv==1.0.1
518
520
  # via pydantic-settings
519
521
  pytorch-lightning==2.5.0.post0
520
522
  # via lightning
521
- pytz==2024.2
523
+ pytz==2025.1
522
524
  # via
523
525
  # mongomock
524
526
  # pandas
@@ -536,11 +538,11 @@ pyyaml==6.0.2
536
538
  # pyyaml-env-tag
537
539
  pyyaml-env-tag==0.1
538
540
  # via mkdocs
539
- pyzmq==26.2.0
541
+ pyzmq==26.2.1
540
542
  # via maggma
541
- rdkit==2024.9.4
543
+ rdkit==2024.9.5
542
544
  # via solvation-analysis
543
- referencing==0.35.1
545
+ referencing==0.36.2
544
546
  # via
545
547
  # jsonschema
546
548
  # jsonschema-specifications
@@ -565,13 +567,13 @@ ruamel-yaml==0.18.10
565
567
  # robocrys
566
568
  ruamel-yaml-clib==0.2.12
567
569
  # via ruamel-yaml
568
- s3transfer==0.10.4
570
+ s3transfer==0.11.2
569
571
  # via boto3
570
- scikit-image==0.25.0
572
+ scikit-image==0.25.1
571
573
  # via pymatgen-analysis-defects
572
- scikit-learn==1.6.0
574
+ scikit-learn==1.6.1
573
575
  # via matminer
574
- scipy==1.15.0
576
+ scipy==1.15.1
575
577
  # via
576
578
  # ase
577
579
  # dgl
@@ -591,7 +593,7 @@ seekpath==2.1.0
591
593
  # via emmet-core
592
594
  sentinels==1.0.0
593
595
  # via mongomock
594
- shapely==2.0.6
596
+ shapely==2.0.7
595
597
  # via pymatgen-analysis-alloys
596
598
  six==1.17.0
597
599
  # via
@@ -616,7 +618,7 @@ sshtunnel==0.4.0
616
618
  # via maggma
617
619
  statsmodels==0.14.4
618
620
  # via solvation-analysis
619
- symfc==1.2.1
621
+ symfc==1.3.3
620
622
  # via phonopy
621
623
  sympy==1.13.1
622
624
  # via
@@ -625,22 +627,20 @@ sympy==1.13.1
625
627
  # torch
626
628
  tabulate==0.9.0
627
629
  # via pymatgen
628
- tenacity==9.0.0
629
- # via plotly
630
630
  threadpoolctl==3.5.0
631
631
  # via
632
632
  # mdanalysis
633
633
  # scikit-learn
634
634
  tidynamics==1.1.2
635
635
  # via transport-analysis
636
- tifffile==2024.12.12
636
+ tifffile==2025.1.10
637
637
  # via scikit-image
638
638
  tomli==2.2.1
639
639
  # via
640
640
  # coverage
641
641
  # mypy
642
642
  # pytest
643
- torch==2.5.1
643
+ torch==2.6.0
644
644
  # via
645
645
  # chgnet
646
646
  # lightning
@@ -669,13 +669,13 @@ tqdm==4.67.1
669
669
  # pytorch-lightning
670
670
  transport-analysis==0.1.2
671
671
  # via emmet-builders (setup.py)
672
- triton==3.1.0
672
+ triton==3.2.0
673
673
  # via torch
674
674
  typeguard==4.4.1
675
675
  # via inflect
676
676
  types-requests==2.32.0.20241016
677
677
  # via emmet-builders (setup.py)
678
- types-setuptools==75.6.0.20241223
678
+ types-setuptools==75.8.0.20250210
679
679
  # via emmet-builders (setup.py)
680
680
  typing-extensions==4.12.2
681
681
  # via
@@ -683,6 +683,7 @@ typing-extensions==4.12.2
683
683
  # emmet-core
684
684
  # lightning
685
685
  # lightning-utilities
686
+ # mkdocstrings-python
686
687
  # mp-api
687
688
  # multidict
688
689
  # mypy
@@ -690,9 +691,10 @@ typing-extensions==4.12.2
690
691
  # pydantic-core
691
692
  # pydash
692
693
  # pytorch-lightning
694
+ # referencing
693
695
  # torch
694
696
  # typeguard
695
- tzdata==2024.2
697
+ tzdata==2025.1
696
698
  # via pandas
697
699
  uncertainties==3.2.2
698
700
  # via pymatgen
@@ -702,7 +704,7 @@ urllib3==2.3.0
702
704
  # requests
703
705
  # torchdata
704
706
  # types-requests
705
- virtualenv==20.28.1
707
+ virtualenv==20.29.2
706
708
  # via pre-commit
707
709
  watchdog==6.0.0
708
710
  # via mkdocs
@@ -712,7 +714,7 @@ wcmatch==10.0
712
714
  # via mkdocs-awesome-pages-plugin
713
715
  wincertstore==0.2.1
714
716
  # via emmet-builders (setup.py)
715
- wrapt==1.17.0
717
+ wrapt==1.17.2
716
718
  # via smart-open
717
719
  yarl==1.18.3
718
720
  # via aiohttp