emmet-builders 0.84.6rc2__tar.gz → 0.84.6rc3__tar.gz

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  1. {emmet_builders-0.84.6rc2/emmet_builders.egg-info → emmet_builders-0.84.6rc3}/PKG-INFO +12 -2
  2. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3/emmet_builders.egg-info}/PKG-INFO +12 -2
  3. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.10.txt +23 -18
  4. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.10_extras.txt +38 -33
  5. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.11.txt +23 -18
  6. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.11_extras.txt +38 -33
  7. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/MANIFEST.in +0 -0
  8. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/__init__.py +0 -0
  9. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/abinit/__init__.py +0 -0
  10. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/abinit/phonon.py +0 -0
  11. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/abinit/sound_velocity.py +0 -0
  12. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/feff/__init__.py +0 -0
  13. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/feff/xas.py +0 -0
  14. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/__init__.py +0 -0
  15. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/absorption_spectrum.py +0 -0
  16. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/alloys.py +0 -0
  17. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/basic_descriptors.py +0 -0
  18. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/bonds.py +0 -0
  19. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/chemenv.py +0 -0
  20. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/corrected_entries.py +0 -0
  21. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/dielectric.py +0 -0
  22. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/elasticity.py +0 -0
  23. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/electrodes.py +0 -0
  24. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/electronic_structure.py +0 -0
  25. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/magnetism.py +0 -0
  26. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/ml.py +0 -0
  27. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/optimade.py +0 -0
  28. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/oxidation_states.py +0 -0
  29. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/piezoelectric.py +0 -0
  30. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/provenance.py +0 -0
  31. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/robocrys.py +0 -0
  32. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/similarity.py +0 -0
  33. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/substrates.py +0 -0
  34. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/summary.py +0 -0
  35. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/materials/thermo.py +0 -0
  36. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/matscholar/missing_compositions.py +0 -0
  37. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/mobility/__init__.py +0 -0
  38. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/mobility/migration_graph.py +0 -0
  39. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/__init__.py +0 -0
  40. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/atomic.py +0 -0
  41. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/bonds.py +0 -0
  42. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/electric.py +0 -0
  43. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/metal_binding.py +0 -0
  44. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/orbitals.py +0 -0
  45. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/redox.py +0 -0
  46. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/summary.py +0 -0
  47. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/thermo.py +0 -0
  48. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/trajectory.py +0 -0
  49. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/molecules/vibration.py +0 -0
  50. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/qchem/__init__.py +0 -0
  51. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/qchem/molecules.py +0 -0
  52. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/settings.py +0 -0
  53. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/utils.py +0 -0
  54. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/vasp/__init__.py +0 -0
  55. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/vasp/materials.py +0 -0
  56. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  57. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet/builders/vasp/task_validator.py +0 -0
  58. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet_builders.egg-info/SOURCES.txt +0 -0
  59. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet_builders.egg-info/dependency_links.txt +0 -0
  60. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet_builders.egg-info/not-zip-safe +0 -0
  61. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet_builders.egg-info/requires.txt +0 -0
  62. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/emmet_builders.egg-info/top_level.txt +0 -0
  63. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/deployment.txt +0 -0
  64. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/setup.cfg +0 -0
  65. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/setup.py +0 -0
  66. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/__init__.py +0 -0
  67. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/conftest.py +0 -0
  68. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/__init__.py +0 -0
  69. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_atomic.py +0 -0
  70. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_bonds.py +0 -0
  71. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_electric.py +0 -0
  72. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_metal_binding.py +0 -0
  73. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_orbitals.py +0 -0
  74. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_redox.py +0 -0
  75. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_summary.py +0 -0
  76. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_thermo.py +0 -0
  77. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_trajectory.py +0 -0
  78. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/molecules/test_vibration.py +0 -0
  79. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_absorption.py +0 -0
  80. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_basic_descriptors.py +0 -0
  81. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_chemenv.py +0 -0
  82. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_corrected_entries_thermo.py +0 -0
  83. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_dielectric.py +0 -0
  84. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_elasticity.py +0 -0
  85. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_electronic_structure.py +0 -0
  86. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_magnetism.py +0 -0
  87. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_materials.py +0 -0
  88. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_ml.py +0 -0
  89. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_mobility.py +0 -0
  90. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_oxidation.py +0 -0
  91. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_piezoelectric.py +0 -0
  92. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_qchem.py +0 -0
  93. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_similarity.py +0 -0
  94. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_summary.py +0 -0
  95. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_utils.py +0 -0
  96. {emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/tests/test_vasp.py +0 -0
{emmet_builders-0.84.6rc2/emmet_builders.egg-info → emmet_builders-0.84.6rc3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
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+ Metadata-Version: 2.2
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  Name: emmet-builders
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- Version: 0.84.6rc2
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+ Version: 0.84.6rc3
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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
@@ -40,6 +40,16 @@ Provides-Extra: ml
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  Requires-Dist: emmet-core[ml]; extra == "ml"
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  Provides-Extra: openmm
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  Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: license
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+ Dynamic: provides-extra
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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  # ![Emmet](docs/images/logo_w_text.svg)
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{emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3/emmet_builders.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
1
+ Metadata-Version: 2.2
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  Name: emmet-builders
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- Version: 0.84.6rc2
3
+ Version: 0.84.6rc3
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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
@@ -40,6 +40,16 @@ Provides-Extra: ml
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  Requires-Dist: emmet-core[ml]; extra == "ml"
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  Provides-Extra: openmm
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  Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: license
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+ Dynamic: provides-extra
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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  # ![Emmet](docs/images/logo_w_text.svg)
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{emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -8,7 +8,7 @@ aioitertools==0.12.0
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  # via maggma
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  annotated-types==0.7.0
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  # via pydantic
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- ase==3.23.0
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+ ase==3.24.0
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  # via
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  # matcalc
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  # pymatgen-analysis-diffusion
@@ -19,9 +19,9 @@ attrs==24.3.0
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  # referencing
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  bcrypt==4.2.1
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  # via paramiko
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- boto3==1.35.85
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+ boto3==1.35.95
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  # via maggma
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- botocore==1.35.85
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+ botocore==1.35.95
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  # via
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  # boto3
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  # s3transfer
@@ -31,7 +31,7 @@ cffi==1.17.1
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  # via
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  # cryptography
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  # pynacl
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- charset-normalizer==3.4.0
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+ 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
@@ -61,7 +61,7 @@ idna==3.10
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  # via requests
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  imageio==2.36.1
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  # via scikit-image
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- inflect==7.4.0
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+ inflect==7.5.0
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  # via robocrys
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  iniconfig==2.0.0
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  # via pytest
@@ -82,13 +82,13 @@ jsonschema==4.23.0
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  # via maggma
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  jsonschema-specifications==2024.10.1
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  # via jsonschema
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- kiwisolver==1.4.7
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+ kiwisolver==1.4.8
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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==0.70.0
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+ maggma==0.71.1
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  # via
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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==2024.12.10
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+ monty==2025.1.3
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  # via
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  # emmet-core
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  # maggma
@@ -133,7 +133,7 @@ monty==2024.12.10
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  # robocrys
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  more-itertools==10.5.0
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  # via inflect
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- mp-api==0.44.0
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+ mp-api==0.45.1
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  # via robocrys
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  mp-pyrho==0.4.5
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  # via pymatgen-analysis-defects
@@ -183,9 +183,10 @@ numpy==1.26.4
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  # solvation-analysis
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  # spglib
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  # statsmodels
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+ # symfc
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  # tifffile
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  # waterdynamics
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- orjson==3.10.12
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+ orjson==3.10.14
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  # via maggma
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  packaging==24.2
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  # via
@@ -213,9 +214,9 @@ 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==2.33.3
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+ phonopy==2.34.0
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  # via matcalc
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- pillow==11.0.0
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+ pillow==11.1.0
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  # via
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  # imageio
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  # matplotlib
@@ -243,7 +244,7 @@ pydantic==2.10.4
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  # pydantic-settings
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  pydantic-core==2.27.2
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  # via pydantic
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- pydantic-settings==2.7.0
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+ pydantic-settings==2.7.1
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  # via
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  # emmet-core
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  # maggma
@@ -272,7 +273,7 @@ pymongo==4.10.1
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  # matminer
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  pynacl==1.5.0
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  # via paramiko
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- pyparsing==3.2.0
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+ pyparsing==3.2.1
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  # via matplotlib
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  pytest==8.3.4
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  # via solvation-analysis
@@ -294,7 +295,7 @@ 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==2024.3.6
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+ rdkit==2024.9.4
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  # via solvation-analysis
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  referencing==0.35.1
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  # via
@@ -311,7 +312,7 @@ rpds-py==0.22.3
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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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+ ruamel-yaml==0.18.10
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  # via
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  # maggma
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  # monty
@@ -325,7 +326,7 @@ scikit-image==0.25.0
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  # via pymatgen-analysis-defects
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  scikit-learn==1.6.0
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  # via matminer
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- scipy==1.14.1
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+ scipy==1.15.0
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  # via
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  # ase
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  # griddataformats
@@ -337,6 +338,7 @@ scipy==1.14.1
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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
@@ -361,10 +363,13 @@ 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==1.2.1
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+ # via phonopy
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  sympy==1.13.3
369
374
  # via
370
375
  # matminer
@@ -401,7 +406,7 @@ tzdata==2024.2
401
406
  # via pandas
402
407
  uncertainties==3.2.2
403
408
  # via pymatgen
404
- urllib3==2.2.3
409
+ urllib3==2.3.0
405
410
  # via
406
411
  # botocore
407
412
  # requests
{emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.10_extras.txt RENAMED
@@ -14,7 +14,7 @@ aiosignal==1.3.2
14
14
  # via aiohttp
15
15
  annotated-types==0.7.0
16
16
  # via pydantic
17
- ase==3.23.0
17
+ ase==3.24.0
18
18
  # via
19
19
  # chgnet
20
20
  # matcalc
@@ -30,9 +30,9 @@ attrs==24.3.0
30
30
  # referencing
31
31
  bcrypt==4.2.1
32
32
  # via paramiko
33
- boto3==1.35.85
33
+ boto3==1.35.95
34
34
  # via maggma
35
- botocore==1.35.85
35
+ botocore==1.35.95
36
36
  # via
37
37
  # boto3
38
38
  # s3transfer
@@ -46,11 +46,11 @@ cffi==1.17.1
46
46
  # pynacl
47
47
  cfgv==3.4.0
48
48
  # via pre-commit
49
- charset-normalizer==3.4.0
49
+ charset-normalizer==3.4.1
50
50
  # via requests
51
51
  chgnet==0.4.0
52
52
  # via emmet-core
53
- click==8.1.7
53
+ click==8.1.8
54
54
  # via
55
55
  # mkdocs
56
56
  # mkdocstrings
@@ -58,7 +58,7 @@ colorama==0.4.6
58
58
  # via griffe
59
59
  contourpy==1.3.1
60
60
  # via matplotlib
61
- coverage[toml]==7.6.9
61
+ coverage[toml]==7.6.10
62
62
  # via pytest-cov
63
63
  cryptography==44.0.0
64
64
  # via paramiko
@@ -108,13 +108,13 @@ ghp-import==2.1.0
108
108
  # via mkdocs
109
109
  griddataformats==1.0.2
110
110
  # via mdanalysis
111
- griffe==1.5.1
111
+ griffe==1.5.4
112
112
  # via mkdocstrings-python
113
113
  h5py==3.12.1
114
114
  # via phonopy
115
115
  htmlmin2==0.1.13
116
116
  # via mkdocs-minify-plugin
117
- identify==2.6.3
117
+ identify==2.6.5
118
118
  # via pre-commit
119
119
  idna==3.10
120
120
  # via
@@ -122,11 +122,11 @@ idna==3.10
122
122
  # yarl
123
123
  imageio==2.36.1
124
124
  # via scikit-image
125
- inflect==7.4.0
125
+ inflect==7.5.0
126
126
  # via robocrys
127
127
  iniconfig==2.0.0
128
128
  # via pytest
129
- jinja2==3.1.4
129
+ jinja2==3.1.5
130
130
  # via
131
131
  # emmet-builders (setup.py)
132
132
  # mkdocs
@@ -152,13 +152,13 @@ jsonschema==4.23.0
152
152
  # via maggma
153
153
  jsonschema-specifications==2024.10.1
154
154
  # via jsonschema
155
- kiwisolver==1.4.7
155
+ kiwisolver==1.4.8
156
156
  # via matplotlib
157
157
  latexcodec==3.0.0
158
158
  # via pybtex
159
159
  lazy-loader==0.4
160
160
  # via scikit-image
161
- lightning==2.4.0
161
+ lightning==2.5.0.post0
162
162
  # via matgl
163
163
  lightning-utilities==0.11.9
164
164
  # via
@@ -167,7 +167,7 @@ lightning-utilities==0.11.9
167
167
  # torchmetrics
168
168
  livereload==2.7.1
169
169
  # via emmet-builders (setup.py)
170
- maggma==0.70.0
170
+ maggma==0.71.1
171
171
  # via
172
172
  # emmet-builders (setup.py)
173
173
  # mp-api
@@ -233,7 +233,7 @@ mkdocs-autorefs==1.2.0
233
233
  # via
234
234
  # mkdocstrings
235
235
  # mkdocstrings-python
236
- mkdocs-awesome-pages-plugin==2.9.3
236
+ mkdocs-awesome-pages-plugin==2.10.1
237
237
  # via emmet-builders (setup.py)
238
238
  mkdocs-get-deps==0.2.0
239
239
  # via mkdocs
@@ -251,13 +251,13 @@ mkdocstrings[python]==0.27.0
251
251
  # via
252
252
  # emmet-builders (setup.py)
253
253
  # mkdocstrings-python
254
- mkdocstrings-python==1.12.2
254
+ mkdocstrings-python==1.13.0
255
255
  # via mkdocstrings
256
256
  mmtf-python==1.1.3
257
257
  # via mdanalysis
258
258
  mongomock==4.3.0
259
259
  # via maggma
260
- monty==2024.12.10
260
+ monty==2025.1.3
261
261
  # via
262
262
  # emmet-core
263
263
  # maggma
@@ -267,7 +267,7 @@ monty==2024.12.10
267
267
  # robocrys
268
268
  more-itertools==10.5.0
269
269
  # via inflect
270
- mp-api==0.44.0
270
+ mp-api==0.45.1
271
271
  # via robocrys
272
272
  mp-pyrho==0.4.5
273
273
  # via pymatgen-analysis-defects
@@ -284,7 +284,7 @@ multidict==6.1.0
284
284
  # via
285
285
  # aiohttp
286
286
  # yarl
287
- mypy==1.13.0
287
+ mypy==1.14.1
288
288
  # via emmet-builders (setup.py)
289
289
  mypy-extensions==1.0.0
290
290
  # via
@@ -335,6 +335,7 @@ numpy==1.26.4
335
335
  # solvation-analysis
336
336
  # spglib
337
337
  # statsmodels
338
+ # symfc
338
339
  # tidynamics
339
340
  # tifffile
340
341
  # torchmetrics
@@ -373,7 +374,7 @@ nvidia-nvjitlink-cu12==12.4.127
373
374
  # torch
374
375
  nvidia-nvtx-cu12==12.4.127
375
376
  # via torch
376
- orjson==3.10.12
377
+ orjson==3.10.14
377
378
  # via maggma
378
379
  packaging==24.2
379
380
  # via
@@ -408,9 +409,9 @@ pathspec==0.12.1
408
409
  # via mkdocs
409
410
  patsy==1.0.1
410
411
  # via statsmodels
411
- phonopy==2.33.3
412
+ phonopy==2.34.0
412
413
  # via matcalc
413
- pillow==11.0.0
414
+ pillow==11.1.0
414
415
  # via
415
416
  # imageio
416
417
  # matplotlib
@@ -456,7 +457,7 @@ pydantic==2.10.4
456
457
  # pydantic-settings
457
458
  pydantic-core==2.27.2
458
459
  # via pydantic
459
- pydantic-settings==2.7.0
460
+ pydantic-settings==2.7.1
460
461
  # via
461
462
  # emmet-core
462
463
  # maggma
@@ -466,7 +467,7 @@ pydocstyle==6.3.0
466
467
  # via emmet-builders (setup.py)
467
468
  pyflakes==3.2.0
468
469
  # via flake8
469
- pygments==2.18.0
470
+ pygments==2.19.1
470
471
  # via mkdocs-material
471
472
  pymatgen==2024.11.13
472
473
  # via
@@ -487,7 +488,7 @@ pymatgen-analysis-defects==2024.10.22
487
488
  # via emmet-core
488
489
  pymatgen-analysis-diffusion==2024.7.15
489
490
  # via emmet-core
490
- pymdown-extensions==10.12
491
+ pymdown-extensions==10.14
491
492
  # via
492
493
  # mkdocs-material
493
494
  # mkdocstrings
@@ -497,7 +498,7 @@ pymongo==4.10.1
497
498
  # matminer
498
499
  pynacl==1.5.0
499
500
  # via paramiko
500
- pyparsing==3.2.0
501
+ pyparsing==3.2.1
501
502
  # via matplotlib
502
503
  pytest==8.3.4
503
504
  # via
@@ -515,7 +516,7 @@ python-dateutil==2.9.0.post0
515
516
  # pandas
516
517
  python-dotenv==1.0.1
517
518
  # via pydantic-settings
518
- pytorch-lightning==2.4.0
519
+ pytorch-lightning==2.5.0.post0
519
520
  # via lightning
520
521
  pytz==2024.2
521
522
  # via
@@ -537,7 +538,7 @@ pyyaml-env-tag==0.1
537
538
  # via mkdocs
538
539
  pyzmq==26.2.0
539
540
  # via maggma
540
- rdkit==2024.3.6
541
+ rdkit==2024.9.4
541
542
  # via solvation-analysis
542
543
  referencing==0.35.1
543
544
  # via
@@ -556,7 +557,7 @@ rpds-py==0.22.3
556
557
  # via
557
558
  # jsonschema
558
559
  # referencing
559
- ruamel-yaml==0.18.6
560
+ ruamel-yaml==0.18.10
560
561
  # via
561
562
  # maggma
562
563
  # monty
@@ -570,7 +571,7 @@ scikit-image==0.25.0
570
571
  # via pymatgen-analysis-defects
571
572
  scikit-learn==1.6.0
572
573
  # via matminer
573
- scipy==1.14.1
574
+ scipy==1.15.0
574
575
  # via
575
576
  # ase
576
577
  # dgl
@@ -583,6 +584,7 @@ scipy==1.14.1
583
584
  # scikit-learn
584
585
  # solvation-analysis
585
586
  # statsmodels
587
+ # symfc
586
588
  seaborn==0.13.2
587
589
  # via pymatgen-analysis-diffusion
588
590
  seekpath==2.1.0
@@ -609,10 +611,13 @@ spglib==2.5.0
609
611
  # pymatgen
610
612
  # robocrys
611
613
  # seekpath
614
+ # symfc
612
615
  sshtunnel==0.4.0
613
616
  # via maggma
614
617
  statsmodels==0.14.4
615
618
  # via solvation-analysis
619
+ symfc==1.2.1
620
+ # via phonopy
616
621
  sympy==1.13.1
617
622
  # via
618
623
  # matminer
@@ -647,7 +652,7 @@ torchdata==0.7.1
647
652
  # via
648
653
  # dgl
649
654
  # matgl
650
- torchmetrics==1.6.0
655
+ torchmetrics==1.6.1
651
656
  # via
652
657
  # lightning
653
658
  # pytorch-lightning
@@ -670,7 +675,7 @@ typeguard==4.4.1
670
675
  # via inflect
671
676
  types-requests==2.32.0.20241016
672
677
  # via emmet-builders (setup.py)
673
- types-setuptools==75.6.0.20241126
678
+ types-setuptools==75.6.0.20241223
674
679
  # via emmet-builders (setup.py)
675
680
  typing-extensions==4.12.2
676
681
  # via
@@ -691,13 +696,13 @@ tzdata==2024.2
691
696
  # via pandas
692
697
  uncertainties==3.2.2
693
698
  # via pymatgen
694
- urllib3==2.2.3
699
+ urllib3==2.3.0
695
700
  # via
696
701
  # botocore
697
702
  # requests
698
703
  # torchdata
699
704
  # types-requests
700
- virtualenv==20.28.0
705
+ virtualenv==20.28.1
701
706
  # via pre-commit
702
707
  watchdog==6.0.0
703
708
  # via mkdocs
{emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.11.txt RENAMED
@@ -8,7 +8,7 @@ aioitertools==0.12.0
8
8
  # via maggma
9
9
  annotated-types==0.7.0
10
10
  # via pydantic
11
- ase==3.23.0
11
+ ase==3.24.0
12
12
  # via
13
13
  # matcalc
14
14
  # pymatgen-analysis-diffusion
@@ -19,9 +19,9 @@ attrs==24.3.0
19
19
  # referencing
20
20
  bcrypt==4.2.1
21
21
  # via paramiko
22
- boto3==1.35.85
22
+ boto3==1.35.95
23
23
  # via maggma
24
- botocore==1.35.85
24
+ botocore==1.35.95
25
25
  # via
26
26
  # boto3
27
27
  # s3transfer
@@ -31,7 +31,7 @@ cffi==1.17.1
31
31
  # via
32
32
  # cryptography
33
33
  # pynacl
34
- charset-normalizer==3.4.0
34
+ charset-normalizer==3.4.1
35
35
  # via requests
36
36
  contourpy==1.3.1
37
37
  # via matplotlib
@@ -59,7 +59,7 @@ idna==3.10
59
59
  # via requests
60
60
  imageio==2.36.1
61
61
  # via scikit-image
62
- inflect==7.4.0
62
+ inflect==7.5.0
63
63
  # via robocrys
64
64
  iniconfig==2.0.0
65
65
  # via pytest
@@ -80,13 +80,13 @@ jsonschema==4.23.0
80
80
  # via maggma
81
81
  jsonschema-specifications==2024.10.1
82
82
  # via jsonschema
83
- kiwisolver==1.4.7
83
+ kiwisolver==1.4.8
84
84
  # via matplotlib
85
85
  latexcodec==3.0.0
86
86
  # via pybtex
87
87
  lazy-loader==0.4
88
88
  # via scikit-image
89
- maggma==0.70.0
89
+ maggma==0.71.1
90
90
  # via
91
91
  # emmet-builders (setup.py)
92
92
  # mp-api
@@ -121,7 +121,7 @@ mmtf-python==1.1.3
121
121
  # via mdanalysis
122
122
  mongomock==4.3.0
123
123
  # via maggma
124
- monty==2024.12.10
124
+ monty==2025.1.3
125
125
  # via
126
126
  # emmet-core
127
127
  # maggma
@@ -131,7 +131,7 @@ monty==2024.12.10
131
131
  # robocrys
132
132
  more-itertools==10.5.0
133
133
  # via inflect
134
- mp-api==0.44.0
134
+ mp-api==0.45.1
135
135
  # via robocrys
136
136
  mp-pyrho==0.4.5
137
137
  # via pymatgen-analysis-defects
@@ -181,9 +181,10 @@ numpy==1.26.4
181
181
  # solvation-analysis
182
182
  # spglib
183
183
  # statsmodels
184
+ # symfc
184
185
  # tifffile
185
186
  # waterdynamics
186
- orjson==3.10.12
187
+ orjson==3.10.14
187
188
  # via maggma
188
189
  packaging==24.2
189
190
  # via
@@ -211,9 +212,9 @@ pathsimanalysis==1.2.0
211
212
  # via mdanalysis
212
213
  patsy==1.0.1
213
214
  # via statsmodels
214
- phonopy==2.33.3
215
+ phonopy==2.34.0
215
216
  # via matcalc
216
- pillow==11.0.0
217
+ pillow==11.1.0
217
218
  # via
218
219
  # imageio
219
220
  # matplotlib
@@ -241,7 +242,7 @@ pydantic==2.10.4
241
242
  # pydantic-settings
242
243
  pydantic-core==2.27.2
243
244
  # via pydantic
244
- pydantic-settings==2.7.0
245
+ pydantic-settings==2.7.1
245
246
  # via
246
247
  # emmet-core
247
248
  # maggma
@@ -270,7 +271,7 @@ pymongo==4.10.1
270
271
  # matminer
271
272
  pynacl==1.5.0
272
273
  # via paramiko
273
- pyparsing==3.2.0
274
+ pyparsing==3.2.1
274
275
  # via matplotlib
275
276
  pytest==8.3.4
276
277
  # via solvation-analysis
@@ -292,7 +293,7 @@ pyyaml==6.0.2
292
293
  # pybtex
293
294
  pyzmq==26.2.0
294
295
  # via maggma
295
- rdkit==2024.3.6
296
+ rdkit==2024.9.4
296
297
  # via solvation-analysis
297
298
  referencing==0.35.1
298
299
  # via
@@ -309,7 +310,7 @@ rpds-py==0.22.3
309
310
  # via
310
311
  # jsonschema
311
312
  # referencing
312
- ruamel-yaml==0.18.6
313
+ ruamel-yaml==0.18.10
313
314
  # via
314
315
  # maggma
315
316
  # monty
@@ -323,7 +324,7 @@ scikit-image==0.25.0
323
324
  # via pymatgen-analysis-defects
324
325
  scikit-learn==1.6.0
325
326
  # via matminer
326
- scipy==1.14.1
327
+ scipy==1.15.0
327
328
  # via
328
329
  # ase
329
330
  # griddataformats
@@ -335,6 +336,7 @@ scipy==1.14.1
335
336
  # scikit-learn
336
337
  # solvation-analysis
337
338
  # statsmodels
339
+ # symfc
338
340
  seaborn==0.13.2
339
341
  # via pymatgen-analysis-diffusion
340
342
  seekpath==2.1.0
@@ -359,10 +361,13 @@ spglib==2.5.0
359
361
  # pymatgen
360
362
  # robocrys
361
363
  # seekpath
364
+ # symfc
362
365
  sshtunnel==0.4.0
363
366
  # via maggma
364
367
  statsmodels==0.14.4
365
368
  # via solvation-analysis
369
+ symfc==1.2.1
370
+ # via phonopy
366
371
  sympy==1.13.3
367
372
  # via
368
373
  # matminer
@@ -397,7 +402,7 @@ tzdata==2024.2
397
402
  # via pandas
398
403
  uncertainties==3.2.2
399
404
  # via pymatgen
400
- urllib3==2.2.3
405
+ urllib3==2.3.0
401
406
  # via
402
407
  # botocore
403
408
  # requests
{emmet_builders-0.84.6rc2 → emmet_builders-0.84.6rc3}/requirements/ubuntu-latest_py3.11_extras.txt RENAMED
@@ -14,7 +14,7 @@ aiosignal==1.3.2
14
14
  # via aiohttp
15
15
  annotated-types==0.7.0
16
16
  # via pydantic
17
- ase==3.23.0
17
+ ase==3.24.0
18
18
  # via
19
19
  # chgnet
20
20
  # matcalc
@@ -28,9 +28,9 @@ attrs==24.3.0
28
28
  # referencing
29
29
  bcrypt==4.2.1
30
30
  # via paramiko
31
- boto3==1.35.85
31
+ boto3==1.35.95
32
32
  # via maggma
33
- botocore==1.35.85
33
+ botocore==1.35.95
34
34
  # via
35
35
  # boto3
36
36
  # s3transfer
@@ -44,11 +44,11 @@ cffi==1.17.1
44
44
  # pynacl
45
45
  cfgv==3.4.0
46
46
  # via pre-commit
47
- charset-normalizer==3.4.0
47
+ charset-normalizer==3.4.1
48
48
  # via requests
49
49
  chgnet==0.4.0
50
50
  # via emmet-core
51
- click==8.1.7
51
+ click==8.1.8
52
52
  # via
53
53
  # mkdocs
54
54
  # mkdocstrings
@@ -56,7 +56,7 @@ colorama==0.4.6
56
56
  # via griffe
57
57
  contourpy==1.3.1
58
58
  # via matplotlib
59
- coverage[toml]==7.6.9
59
+ coverage[toml]==7.6.10
60
60
  # via pytest-cov
61
61
  cryptography==44.0.0
62
62
  # via paramiko
@@ -104,13 +104,13 @@ ghp-import==2.1.0
104
104
  # via mkdocs
105
105
  griddataformats==1.0.2
106
106
  # via mdanalysis
107
- griffe==1.5.1
107
+ griffe==1.5.4
108
108
  # via mkdocstrings-python
109
109
  h5py==3.12.1
110
110
  # via phonopy
111
111
  htmlmin2==0.1.13
112
112
  # via mkdocs-minify-plugin
113
- identify==2.6.3
113
+ identify==2.6.5
114
114
  # via pre-commit
115
115
  idna==3.10
116
116
  # via
@@ -118,11 +118,11 @@ idna==3.10
118
118
  # yarl
119
119
  imageio==2.36.1
120
120
  # via scikit-image
121
- inflect==7.4.0
121
+ inflect==7.5.0
122
122
  # via robocrys
123
123
  iniconfig==2.0.0
124
124
  # via pytest
125
- jinja2==3.1.4
125
+ jinja2==3.1.5
126
126
  # via
127
127
  # emmet-builders (setup.py)
128
128
  # mkdocs
@@ -148,13 +148,13 @@ jsonschema==4.23.0
148
148
  # via maggma
149
149
  jsonschema-specifications==2024.10.1
150
150
  # via jsonschema
151
- kiwisolver==1.4.7
151
+ kiwisolver==1.4.8
152
152
  # via matplotlib
153
153
  latexcodec==3.0.0
154
154
  # via pybtex
155
155
  lazy-loader==0.4
156
156
  # via scikit-image
157
- lightning==2.4.0
157
+ lightning==2.5.0.post0
158
158
  # via matgl
159
159
  lightning-utilities==0.11.9
160
160
  # via
@@ -163,7 +163,7 @@ lightning-utilities==0.11.9
163
163
  # torchmetrics
164
164
  livereload==2.7.1
165
165
  # via emmet-builders (setup.py)
166
- maggma==0.70.0
166
+ maggma==0.71.1
167
167
  # via
168
168
  # emmet-builders (setup.py)
169
169
  # mp-api
@@ -229,7 +229,7 @@ mkdocs-autorefs==1.2.0
229
229
  # via
230
230
  # mkdocstrings
231
231
  # mkdocstrings-python
232
- mkdocs-awesome-pages-plugin==2.9.3
232
+ mkdocs-awesome-pages-plugin==2.10.1
233
233
  # via emmet-builders (setup.py)
234
234
  mkdocs-get-deps==0.2.0
235
235
  # via mkdocs
@@ -247,13 +247,13 @@ mkdocstrings[python]==0.27.0
247
247
  # via
248
248
  # emmet-builders (setup.py)
249
249
  # mkdocstrings-python
250
- mkdocstrings-python==1.12.2
250
+ mkdocstrings-python==1.13.0
251
251
  # via mkdocstrings
252
252
  mmtf-python==1.1.3
253
253
  # via mdanalysis
254
254
  mongomock==4.3.0
255
255
  # via maggma
256
- monty==2024.12.10
256
+ monty==2025.1.3
257
257
  # via
258
258
  # emmet-core
259
259
  # maggma
@@ -263,7 +263,7 @@ monty==2024.12.10
263
263
  # robocrys
264
264
  more-itertools==10.5.0
265
265
  # via inflect
266
- mp-api==0.44.0
266
+ mp-api==0.45.1
267
267
  # via robocrys
268
268
  mp-pyrho==0.4.5
269
269
  # via pymatgen-analysis-defects
@@ -280,7 +280,7 @@ multidict==6.1.0
280
280
  # via
281
281
  # aiohttp
282
282
  # yarl
283
- mypy==1.13.0
283
+ mypy==1.14.1
284
284
  # via emmet-builders (setup.py)
285
285
  mypy-extensions==1.0.0
286
286
  # via
@@ -331,6 +331,7 @@ numpy==1.26.4
331
331
  # solvation-analysis
332
332
  # spglib
333
333
  # statsmodels
334
+ # symfc
334
335
  # tidynamics
335
336
  # tifffile
336
337
  # torchmetrics
@@ -369,7 +370,7 @@ nvidia-nvjitlink-cu12==12.4.127
369
370
  # torch
370
371
  nvidia-nvtx-cu12==12.4.127
371
372
  # via torch
372
- orjson==3.10.12
373
+ orjson==3.10.14
373
374
  # via maggma
374
375
  packaging==24.2
375
376
  # via
@@ -404,9 +405,9 @@ pathspec==0.12.1
404
405
  # via mkdocs
405
406
  patsy==1.0.1
406
407
  # via statsmodels
407
- phonopy==2.33.3
408
+ phonopy==2.34.0
408
409
  # via matcalc
409
- pillow==11.0.0
410
+ pillow==11.1.0
410
411
  # via
411
412
  # imageio
412
413
  # matplotlib
@@ -452,7 +453,7 @@ pydantic==2.10.4
452
453
  # pydantic-settings
453
454
  pydantic-core==2.27.2
454
455
  # via pydantic
455
- pydantic-settings==2.7.0
456
+ pydantic-settings==2.7.1
456
457
  # via
457
458
  # emmet-core
458
459
  # maggma
@@ -462,7 +463,7 @@ pydocstyle==6.3.0
462
463
  # via emmet-builders (setup.py)
463
464
  pyflakes==3.2.0
464
465
  # via flake8
465
- pygments==2.18.0
466
+ pygments==2.19.1
466
467
  # via mkdocs-material
467
468
  pymatgen==2024.11.13
468
469
  # via
@@ -483,7 +484,7 @@ pymatgen-analysis-defects==2024.10.22
483
484
  # via emmet-core
484
485
  pymatgen-analysis-diffusion==2024.7.15
485
486
  # via emmet-core
486
- pymdown-extensions==10.12
487
+ pymdown-extensions==10.14
487
488
  # via
488
489
  # mkdocs-material
489
490
  # mkdocstrings
@@ -493,7 +494,7 @@ pymongo==4.10.1
493
494
  # matminer
494
495
  pynacl==1.5.0
495
496
  # via paramiko
496
- pyparsing==3.2.0
497
+ pyparsing==3.2.1
497
498
  # via matplotlib
498
499
  pytest==8.3.4
499
500
  # via
@@ -511,7 +512,7 @@ python-dateutil==2.9.0.post0
511
512
  # pandas
512
513
  python-dotenv==1.0.1
513
514
  # via pydantic-settings
514
- pytorch-lightning==2.4.0
515
+ pytorch-lightning==2.5.0.post0
515
516
  # via lightning
516
517
  pytz==2024.2
517
518
  # via
@@ -533,7 +534,7 @@ pyyaml-env-tag==0.1
533
534
  # via mkdocs
534
535
  pyzmq==26.2.0
535
536
  # via maggma
536
- rdkit==2024.3.6
537
+ rdkit==2024.9.4
537
538
  # via solvation-analysis
538
539
  referencing==0.35.1
539
540
  # via
@@ -552,7 +553,7 @@ rpds-py==0.22.3
552
553
  # via
553
554
  # jsonschema
554
555
  # referencing
555
- ruamel-yaml==0.18.6
556
+ ruamel-yaml==0.18.10
556
557
  # via
557
558
  # maggma
558
559
  # monty
@@ -566,7 +567,7 @@ scikit-image==0.25.0
566
567
  # via pymatgen-analysis-defects
567
568
  scikit-learn==1.6.0
568
569
  # via matminer
569
- scipy==1.14.1
570
+ scipy==1.15.0
570
571
  # via
571
572
  # ase
572
573
  # dgl
@@ -579,6 +580,7 @@ scipy==1.14.1
579
580
  # scikit-learn
580
581
  # solvation-analysis
581
582
  # statsmodels
583
+ # symfc
582
584
  seaborn==0.13.2
583
585
  # via pymatgen-analysis-diffusion
584
586
  seekpath==2.1.0
@@ -605,10 +607,13 @@ spglib==2.5.0
605
607
  # pymatgen
606
608
  # robocrys
607
609
  # seekpath
610
+ # symfc
608
611
  sshtunnel==0.4.0
609
612
  # via maggma
610
613
  statsmodels==0.14.4
611
614
  # via solvation-analysis
615
+ symfc==1.2.1
616
+ # via phonopy
612
617
  sympy==1.13.1
613
618
  # via
614
619
  # matminer
@@ -638,7 +643,7 @@ torchdata==0.7.1
638
643
  # via
639
644
  # dgl
640
645
  # matgl
641
- torchmetrics==1.6.0
646
+ torchmetrics==1.6.1
642
647
  # via
643
648
  # lightning
644
649
  # pytorch-lightning
@@ -661,7 +666,7 @@ typeguard==4.4.1
661
666
  # via inflect
662
667
  types-requests==2.32.0.20241016
663
668
  # via emmet-builders (setup.py)
664
- types-setuptools==75.6.0.20241126
669
+ types-setuptools==75.6.0.20241223
665
670
  # via emmet-builders (setup.py)
666
671
  typing-extensions==4.12.2
667
672
  # via
@@ -681,13 +686,13 @@ tzdata==2024.2
681
686
  # via pandas
682
687
  uncertainties==3.2.2
683
688
  # via pymatgen
684
- urllib3==2.2.3
689
+ urllib3==2.3.0
685
690
  # via
686
691
  # botocore
687
692
  # requests
688
693
  # torchdata
689
694
  # types-requests
690
- virtualenv==20.28.0
695
+ virtualenv==20.28.1
691
696
  # via pre-commit
692
697
  watchdog==6.0.0
693
698
  # via mkdocs