emmet-builders 0.84.2rc10__tar.gz → 0.84.3rc0__tar.gz

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  1. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/PKG-INFO +1 -1
  2. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.10.txt +41 -9
  4. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.10_extras.txt +47 -13
  5. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.11.txt +41 -9
  6. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/requirements/ubuntu-latest_py3.11_extras.txt +47 -13
  7. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/MANIFEST.in +0 -0
  8. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/__init__.py +0 -0
  9. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/__init__.py +0 -0
  10. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/phonon.py +0 -0
  11. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/abinit/sound_velocity.py +0 -0
  12. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/feff/__init__.py +0 -0
  13. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/feff/xas.py +0 -0
  14. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/__init__.py +0 -0
  15. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/absorption_spectrum.py +0 -0
  16. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/alloys.py +0 -0
  17. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/basic_descriptors.py +0 -0
  18. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/bonds.py +0 -0
  19. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/chemenv.py +0 -0
  20. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/corrected_entries.py +0 -0
  21. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/dielectric.py +0 -0
  22. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/elasticity.py +0 -0
  23. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/electrodes.py +0 -0
  24. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/electronic_structure.py +0 -0
  25. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/magnetism.py +0 -0
  26. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/ml.py +0 -0
  27. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/optimade.py +0 -0
  28. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/oxidation_states.py +0 -0
  29. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/piezoelectric.py +0 -0
  30. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/provenance.py +0 -0
  31. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/robocrys.py +0 -0
  32. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/similarity.py +0 -0
  33. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/substrates.py +0 -0
  34. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/summary.py +0 -0
  35. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/materials/thermo.py +0 -0
  36. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/matscholar/missing_compositions.py +0 -0
  37. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/mobility/__init__.py +0 -0
  38. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/mobility/migration_graph.py +0 -0
  39. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/__init__.py +0 -0
  40. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/atomic.py +0 -0
  41. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/bonds.py +0 -0
  42. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/metal_binding.py +0 -0
  43. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/orbitals.py +0 -0
  44. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/redox.py +0 -0
  45. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/summary.py +0 -0
  46. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/thermo.py +0 -0
  47. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/molecules/vibration.py +0 -0
  48. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/qchem/__init__.py +0 -0
  49. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/qchem/molecules.py +0 -0
  50. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/settings.py +0 -0
  51. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/utils.py +0 -0
  52. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/__init__.py +0 -0
  53. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/materials.py +0 -0
  54. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  55. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet/builders/vasp/task_validator.py +0 -0
  56. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/SOURCES.txt +0 -0
  57. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/dependency_links.txt +0 -0
  58. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/not-zip-safe +0 -0
  59. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/requires.txt +0 -0
  60. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/emmet_builders.egg-info/top_level.txt +0 -0
  61. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/requirements/deployment.txt +0 -0
  62. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/setup.cfg +0 -0
  63. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/setup.py +0 -0
  64. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/__init__.py +0 -0
  65. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/conftest.py +0 -0
  66. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/__init__.py +0 -0
  67. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_atomic.py +0 -0
  68. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_bonds.py +0 -0
  69. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_metal_binding.py +0 -0
  70. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_orbitals.py +0 -0
  71. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_redox.py +0 -0
  72. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_summary.py +0 -0
  73. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_thermo.py +0 -0
  74. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/molecules/test_vibration.py +0 -0
  75. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_absorption.py +0 -0
  76. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_basic_descriptors.py +0 -0
  77. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_chemenv.py +0 -0
  78. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_corrected_entries_thermo.py +0 -0
  79. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_dielectric.py +0 -0
  80. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_elasticity.py +0 -0
  81. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_electronic_structure.py +0 -0
  82. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_magnetism.py +0 -0
  83. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_materials.py +0 -0
  84. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_ml.py +0 -0
  85. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_mobility.py +0 -0
  86. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_oxidation.py +0 -0
  87. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_piezoelectric.py +0 -0
  88. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_qchem.py +0 -0
  89. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_similarity.py +0 -0
  90. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_summary.py +0 -0
  91. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_utils.py +0 -0
  92. {emmet-builders-0.84.2rc10 → emmet-builders-0.84.3rc0}/tests/test_vasp.py +0 -0
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
2
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  Name: emmet-builders
3
- Version: 0.84.2rc10
3
+ Version: 0.84.3rc0
4
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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
2
2
  Name: emmet-builders
3
- Version: 0.84.2rc10
3
+ Version: 0.84.3rc0
4
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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
@@ -9,7 +9,9 @@ aioitertools==0.12.0
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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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- # via matcalc
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+ # via
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+ # matcalc
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+ # pymatgen-analysis-diffusion
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  attrs==24.2.0
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  # via
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  # jsonlines
@@ -17,9 +19,9 @@ attrs==24.2.0
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  # referencing
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  bcrypt==4.2.0
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  # via paramiko
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- boto3==1.35.22
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+ boto3==1.35.26
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  # via maggma
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- botocore==1.35.22
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+ botocore==1.35.26
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  # via
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  # boto3
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  # s3transfer
@@ -41,7 +43,7 @@ dnspython==2.6.1
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all]==0.84.1
46
+ emmet-core[all]==0.84.2
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  # via
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  # emmet-builders (setup.py)
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  # mp-api
@@ -49,7 +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==4.53.1
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+ fonttools==4.54.1
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  # via matplotlib
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  griddataformats==1.0.2
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  # via mdanalysis
@@ -57,6 +59,8 @@ h5py==3.11.0
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  # via phonopy
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  idna==3.10
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  # via requests
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+ imageio==2.35.1
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+ # via scikit-image
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  inflect==7.4.0
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  # via robocrys
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  iniconfig==2.0.0
@@ -82,6 +86,8 @@ kiwisolver==1.4.7
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  # via matplotlib
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  latexcodec==3.0.0
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  # via pybtex
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+ lazy-loader==0.4
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+ # via scikit-image
85
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  maggma==0.69.3
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  # via
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  # emmet-builders (setup.py)
@@ -98,6 +104,7 @@ matplotlib==3.9.2
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  # mdanalysis
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  # phonopy
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  # pymatgen
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+ # seaborn
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  # solvation-analysis
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  mda-xdrlib==0.2.0
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  # via mdanalysis
@@ -122,6 +129,8 @@ more-itertools==10.5.0
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  # via inflect
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  mp-api==0.42.2
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  # via robocrys
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+ mp-pyrho==0.4.4
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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
@@ -135,6 +144,7 @@ networkx==3.3
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  # via
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  # pymatgen
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  # robocrys
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+ # scikit-image
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  numpy==1.26.4
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  # via
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  # ase
@@ -142,6 +152,7 @@ numpy==1.26.4
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  # emmet-core
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  # griddataformats
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  # h5py
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+ # imageio
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  # maggma
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  # matminer
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  # matplotlib
@@ -151,32 +162,40 @@ numpy==1.26.4
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  # patsy
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  # phonopy
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  # pymatgen
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+ # pymatgen-analysis-defects
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+ # pymatgen-analysis-diffusion
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  # rdkit
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  # robocrys
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+ # scikit-image
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  # scikit-learn
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  # scipy
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+ # seaborn
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  # seekpath
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  # shapely
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  # solvation-analysis
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  # spglib
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  # statsmodels
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+ # tifffile
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  orjson==3.10.7
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  # via maggma
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  packaging==24.1
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  # via
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+ # lazy-loader
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  # matplotlib
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  # mdanalysis
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  # mongomock
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  # plotly
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  # pytest
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+ # scikit-image
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  # statsmodels
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  palettable==3.3.3
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  # via pymatgen
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- pandas==2.2.2
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+ pandas==2.2.3
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  # via
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  # maggma
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  # matminer
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  # pymatgen
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+ # seaborn
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  # solvation-analysis
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  # statsmodels
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  paramiko==3.5.0
@@ -187,8 +206,10 @@ phonopy==2.28.0
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  # via matcalc
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  pillow==10.4.0
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  # via
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+ # imageio
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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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  # via
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  # pymatgen
@@ -217,18 +238,22 @@ pydantic-settings==2.5.2
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  # maggma
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  pydash==8.0.3
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  # via maggma
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- pymatgen==2024.4.13
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+ pymatgen==2024.9.17.1
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  # via
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  # emmet-core
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  # matcalc
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  # matminer
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  # mp-api
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+ # mp-pyrho
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  # pymatgen-analysis-alloys
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+ # pymatgen-analysis-defects
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  # pymatgen-analysis-diffusion
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  # robocrys
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  pymatgen-analysis-alloys==0.0.6
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  # via emmet-core
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- pymatgen-analysis-diffusion==2023.8.15
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+ pymatgen-analysis-defects==2024.7.19
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+ # via emmet-core
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+ pymatgen-analysis-diffusion==2024.7.15
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  # via emmet-core
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  pymongo==4.9.1
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  # via
@@ -284,6 +309,8 @@ ruamel-yaml-clib==0.2.8
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  # via ruamel-yaml
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  s3transfer==0.10.2
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  # via boto3
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+ scikit-image==0.24.0
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+ # via pymatgen-analysis-defects
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  scikit-learn==1.5.2
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  # via matminer
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  scipy==1.14.1
@@ -293,9 +320,12 @@ scipy==1.14.1
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  # mdanalysis
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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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+ seaborn==0.13.2
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+ # via pymatgen-analysis-diffusion
299
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  seekpath==2.1.0
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  # via emmet-core
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  sentinels==1.0.0
@@ -335,6 +365,8 @@ threadpoolctl==3.5.0
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  # via
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  # mdanalysis
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  # scikit-learn
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+ tifffile==2024.9.20
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+ # via scikit-image
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  tomli==2.0.1
339
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  # via pytest
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  tqdm==4.66.5
@@ -353,7 +385,7 @@ typing-extensions==4.12.2
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  # pydantic-core
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  # pydash
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  # typeguard
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- tzdata==2024.1
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+ tzdata==2024.2
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  # via pandas
358
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  uncertainties==3.2.2
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  # via pymatgen
@@ -6,7 +6,7 @@
6
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  #
7
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  aiohappyeyeballs==2.4.0
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  # via aiohttp
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- aiohttp==3.10.5
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+ aiohttp==3.10.6
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  # via fsspec
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  aioitertools==0.12.0
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  # via maggma
@@ -19,6 +19,7 @@ ase==3.23.0
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  # chgnet
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  # matcalc
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21
  # matgl
22
+ # pymatgen-analysis-diffusion
22
23
  async-timeout==4.0.3
23
24
  # via aiohttp
24
25
  attrs==24.2.0
@@ -29,9 +30,9 @@ attrs==24.2.0
29
30
  # referencing
30
31
  bcrypt==4.2.0
31
32
  # via paramiko
32
- boto3==1.35.22
33
+ boto3==1.35.26
33
34
  # via maggma
34
- botocore==1.35.22
35
+ botocore==1.35.26
35
36
  # via
36
37
  # boto3
37
38
  # s3transfer
@@ -47,7 +48,7 @@ cfgv==3.4.0
47
48
  # via pre-commit
48
49
  charset-normalizer==3.3.2
49
50
  # via requests
50
- chgnet==0.3.8
51
+ chgnet==0.4.0
51
52
  # via emmet-core
52
53
  click==8.1.7
53
54
  # via
@@ -68,14 +69,16 @@ cycler==0.12.1
68
69
  cython==3.0.11
69
70
  # via chgnet
70
71
  dgl==2.1.0
71
- # via matgl
72
+ # via
73
+ # emmet-core
74
+ # matgl
72
75
  distlib==0.3.8
73
76
  # via virtualenv
74
77
  dnspython==2.6.1
75
78
  # via
76
79
  # maggma
77
80
  # pymongo
78
- emmet-core[all,ml]==0.84.1
81
+ emmet-core[all,ml]==0.84.2
79
82
  # via
80
83
  # emmet-builders (setup.py)
81
84
  # mp-api
@@ -90,7 +93,7 @@ filelock==3.16.1
90
93
  # virtualenv
91
94
  flake8==7.1.1
92
95
  # via emmet-builders (setup.py)
93
- fonttools==4.53.1
96
+ fonttools==4.54.1
94
97
  # via matplotlib
95
98
  frozenlist==1.4.1
96
99
  # via
@@ -117,6 +120,8 @@ idna==3.10
117
120
  # via
118
121
  # requests
119
122
  # yarl
123
+ imageio==2.35.1
124
+ # via scikit-image
120
125
  inflect==7.4.0
121
126
  # via robocrys
122
127
  iniconfig==2.0.0
@@ -151,6 +156,8 @@ kiwisolver==1.4.7
151
156
  # via matplotlib
152
157
  latexcodec==3.0.0
153
158
  # via pybtex
159
+ lazy-loader==0.4
160
+ # via scikit-image
154
161
  lightning==2.4.0
155
162
  # via matgl
156
163
  lightning-utilities==0.11.7
@@ -191,6 +198,7 @@ matplotlib==3.9.2
191
198
  # mdanalysis
192
199
  # phonopy
193
200
  # pymatgen
201
+ # seaborn
194
202
  # solvation-analysis
195
203
  mccabe==0.7.0
196
204
  # via flake8
@@ -255,6 +263,8 @@ more-itertools==10.5.0
255
263
  # via inflect
256
264
  mp-api==0.42.2
257
265
  # via robocrys
266
+ mp-pyrho==0.4.4
267
+ # via pymatgen-analysis-defects
258
268
  mpmath==1.3.0
259
269
  # via sympy
260
270
  mrcfile==1.5.3
@@ -281,6 +291,7 @@ networkx==3.3
281
291
  # dgl
282
292
  # pymatgen
283
293
  # robocrys
294
+ # scikit-image
284
295
  # torch
285
296
  nodeenv==1.9.1
286
297
  # via pre-commit
@@ -293,6 +304,7 @@ numpy==1.26.4
293
304
  # emmet-core
294
305
  # griddataformats
295
306
  # h5py
307
+ # imageio
296
308
  # maggma
297
309
  # matminer
298
310
  # matplotlib
@@ -302,16 +314,21 @@ numpy==1.26.4
302
314
  # patsy
303
315
  # phonopy
304
316
  # pymatgen
317
+ # pymatgen-analysis-defects
318
+ # pymatgen-analysis-diffusion
305
319
  # rdkit
306
320
  # robocrys
321
+ # scikit-image
307
322
  # scikit-learn
308
323
  # scipy
324
+ # seaborn
309
325
  # seekpath
310
326
  # shapely
311
327
  # solvation-analysis
312
328
  # spglib
313
329
  # statsmodels
314
330
  # tidynamics
331
+ # tifffile
315
332
  # torchmetrics
316
333
  nvidia-cublas-cu12==12.1.3.1
317
334
  # via
@@ -350,6 +367,7 @@ orjson==3.10.7
350
367
  # via maggma
351
368
  packaging==24.1
352
369
  # via
370
+ # lazy-loader
353
371
  # lightning
354
372
  # lightning-utilities
355
373
  # matplotlib
@@ -359,15 +377,17 @@ packaging==24.1
359
377
  # plotly
360
378
  # pytest
361
379
  # pytorch-lightning
380
+ # scikit-image
362
381
  # statsmodels
363
382
  # torchmetrics
364
383
  palettable==3.3.3
365
384
  # via pymatgen
366
- pandas==2.2.2
385
+ pandas==2.2.3
367
386
  # via
368
387
  # maggma
369
388
  # matminer
370
389
  # pymatgen
390
+ # seaborn
371
391
  # solvation-analysis
372
392
  # statsmodels
373
393
  paramiko==3.5.0
@@ -380,8 +400,10 @@ phonopy==2.28.0
380
400
  # via matcalc
381
401
  pillow==10.4.0
382
402
  # via
403
+ # imageio
383
404
  # matplotlib
384
405
  # rdkit
406
+ # scikit-image
385
407
  platformdirs==4.3.6
386
408
  # via
387
409
  # mkdocs-get-deps
@@ -430,7 +452,7 @@ pyflakes==3.2.0
430
452
  # via flake8
431
453
  pygments==2.18.0
432
454
  # via mkdocs-material
433
- pymatgen==2024.4.13
455
+ pymatgen==2024.9.17.1
434
456
  # via
435
457
  # chgnet
436
458
  # emmet-core
@@ -438,14 +460,18 @@ pymatgen==2024.4.13
438
460
  # matgl
439
461
  # matminer
440
462
  # mp-api
463
+ # mp-pyrho
441
464
  # pymatgen-analysis-alloys
465
+ # pymatgen-analysis-defects
442
466
  # pymatgen-analysis-diffusion
443
467
  # robocrys
444
468
  pymatgen-analysis-alloys==0.0.6
445
469
  # via emmet-core
446
- pymatgen-analysis-diffusion==2023.8.15
470
+ pymatgen-analysis-defects==2024.7.19
447
471
  # via emmet-core
448
- pymdown-extensions==10.9
472
+ pymatgen-analysis-diffusion==2024.7.15
473
+ # via emmet-core
474
+ pymdown-extensions==10.10.1
449
475
  # via
450
476
  # mkdocs-material
451
477
  # mkdocstrings
@@ -523,6 +549,8 @@ ruamel-yaml-clib==0.2.8
523
549
  # via ruamel-yaml
524
550
  s3transfer==0.10.2
525
551
  # via boto3
552
+ scikit-image==0.24.0
553
+ # via pymatgen-analysis-defects
526
554
  scikit-learn==1.5.2
527
555
  # via matminer
528
556
  scipy==1.14.1
@@ -533,9 +561,12 @@ scipy==1.14.1
533
561
  # mdanalysis
534
562
  # pymatgen
535
563
  # robocrys
564
+ # scikit-image
536
565
  # scikit-learn
537
566
  # solvation-analysis
538
567
  # statsmodels
568
+ seaborn==0.13.2
569
+ # via pymatgen-analysis-diffusion
539
570
  seekpath==2.1.0
540
571
  # via emmet-core
541
572
  sentinels==1.0.0
@@ -580,6 +611,8 @@ threadpoolctl==3.5.0
580
611
  # scikit-learn
581
612
  tidynamics==1.1.2
582
613
  # via transport-analysis
614
+ tifffile==2024.9.20
615
+ # via scikit-image
583
616
  tomli==2.0.1
584
617
  # via
585
618
  # coverage
@@ -624,6 +657,7 @@ types-setuptools==75.1.0.20240917
624
657
  # via emmet-builders (setup.py)
625
658
  typing-extensions==4.12.2
626
659
  # via
660
+ # chgnet
627
661
  # emmet-core
628
662
  # lightning
629
663
  # lightning-utilities
@@ -636,7 +670,7 @@ typing-extensions==4.12.2
636
670
  # pytorch-lightning
637
671
  # torch
638
672
  # typeguard
639
- tzdata==2024.1
673
+ tzdata==2024.2
640
674
  # via pandas
641
675
  uncertainties==3.2.2
642
676
  # via pymatgen
@@ -656,7 +690,7 @@ wincertstore==0.2.1
656
690
  # via emmet-builders (setup.py)
657
691
  wrapt==1.16.0
658
692
  # via smart-open
659
- yarl==1.11.1
693
+ yarl==1.12.1
660
694
  # via aiohttp
661
695
 
662
696
  # The following packages are considered to be unsafe in a requirements file:
@@ -9,7 +9,9 @@ aioitertools==0.12.0
9
9
  annotated-types==0.7.0
10
10
  # via pydantic
11
11
  ase==3.23.0
12
- # via matcalc
12
+ # via
13
+ # matcalc
14
+ # pymatgen-analysis-diffusion
13
15
  attrs==24.2.0
14
16
  # via
15
17
  # jsonlines
@@ -17,9 +19,9 @@ attrs==24.2.0
17
19
  # referencing
18
20
  bcrypt==4.2.0
19
21
  # via paramiko
20
- boto3==1.35.22
22
+ boto3==1.35.26
21
23
  # via maggma
22
- botocore==1.35.22
24
+ botocore==1.35.26
23
25
  # via
24
26
  # boto3
25
27
  # s3transfer
@@ -41,13 +43,13 @@ dnspython==2.6.1
41
43
  # via
42
44
  # maggma
43
45
  # pymongo
44
- emmet-core[all]==0.84.1
46
+ emmet-core[all]==0.84.2
45
47
  # via
46
48
  # emmet-builders (setup.py)
47
49
  # mp-api
48
50
  fasteners==0.19
49
51
  # via mdanalysis
50
- fonttools==4.53.1
52
+ fonttools==4.54.1
51
53
  # via matplotlib
52
54
  griddataformats==1.0.2
53
55
  # via mdanalysis
@@ -55,6 +57,8 @@ h5py==3.11.0
55
57
  # via phonopy
56
58
  idna==3.10
57
59
  # via requests
60
+ imageio==2.35.1
61
+ # via scikit-image
58
62
  inflect==7.4.0
59
63
  # via robocrys
60
64
  iniconfig==2.0.0
@@ -80,6 +84,8 @@ kiwisolver==1.4.7
80
84
  # via matplotlib
81
85
  latexcodec==3.0.0
82
86
  # via pybtex
87
+ lazy-loader==0.4
88
+ # via scikit-image
83
89
  maggma==0.69.3
84
90
  # via
85
91
  # emmet-builders (setup.py)
@@ -96,6 +102,7 @@ matplotlib==3.9.2
96
102
  # mdanalysis
97
103
  # phonopy
98
104
  # pymatgen
105
+ # seaborn
99
106
  # solvation-analysis
100
107
  mda-xdrlib==0.2.0
101
108
  # via mdanalysis
@@ -120,6 +127,8 @@ more-itertools==10.5.0
120
127
  # via inflect
121
128
  mp-api==0.42.2
122
129
  # via robocrys
130
+ mp-pyrho==0.4.4
131
+ # via pymatgen-analysis-defects
123
132
  mpmath==1.3.0
124
133
  # via sympy
125
134
  mrcfile==1.5.3
@@ -133,6 +142,7 @@ networkx==3.3
133
142
  # via
134
143
  # pymatgen
135
144
  # robocrys
145
+ # scikit-image
136
146
  numpy==1.26.4
137
147
  # via
138
148
  # ase
@@ -140,6 +150,7 @@ numpy==1.26.4
140
150
  # emmet-core
141
151
  # griddataformats
142
152
  # h5py
153
+ # imageio
143
154
  # maggma
144
155
  # matminer
145
156
  # matplotlib
@@ -149,32 +160,40 @@ numpy==1.26.4
149
160
  # patsy
150
161
  # phonopy
151
162
  # pymatgen
163
+ # pymatgen-analysis-defects
164
+ # pymatgen-analysis-diffusion
152
165
  # rdkit
153
166
  # robocrys
167
+ # scikit-image
154
168
  # scikit-learn
155
169
  # scipy
170
+ # seaborn
156
171
  # seekpath
157
172
  # shapely
158
173
  # solvation-analysis
159
174
  # spglib
160
175
  # statsmodels
176
+ # tifffile
161
177
  orjson==3.10.7
162
178
  # via maggma
163
179
  packaging==24.1
164
180
  # via
181
+ # lazy-loader
165
182
  # matplotlib
166
183
  # mdanalysis
167
184
  # mongomock
168
185
  # plotly
169
186
  # pytest
187
+ # scikit-image
170
188
  # statsmodels
171
189
  palettable==3.3.3
172
190
  # via pymatgen
173
- pandas==2.2.2
191
+ pandas==2.2.3
174
192
  # via
175
193
  # maggma
176
194
  # matminer
177
195
  # pymatgen
196
+ # seaborn
178
197
  # solvation-analysis
179
198
  # statsmodels
180
199
  paramiko==3.5.0
@@ -185,8 +204,10 @@ phonopy==2.28.0
185
204
  # via matcalc
186
205
  pillow==10.4.0
187
206
  # via
207
+ # imageio
188
208
  # matplotlib
189
209
  # rdkit
210
+ # scikit-image
190
211
  plotly==5.24.1
191
212
  # via
192
213
  # pymatgen
@@ -215,18 +236,22 @@ pydantic-settings==2.5.2
215
236
  # maggma
216
237
  pydash==8.0.3
217
238
  # via maggma
218
- pymatgen==2024.4.13
239
+ pymatgen==2024.9.17.1
219
240
  # via
220
241
  # emmet-core
221
242
  # matcalc
222
243
  # matminer
223
244
  # mp-api
245
+ # mp-pyrho
224
246
  # pymatgen-analysis-alloys
247
+ # pymatgen-analysis-defects
225
248
  # pymatgen-analysis-diffusion
226
249
  # robocrys
227
250
  pymatgen-analysis-alloys==0.0.6
228
251
  # via emmet-core
229
- pymatgen-analysis-diffusion==2023.8.15
252
+ pymatgen-analysis-defects==2024.7.19
253
+ # via emmet-core
254
+ pymatgen-analysis-diffusion==2024.7.15
230
255
  # via emmet-core
231
256
  pymongo==4.9.1
232
257
  # via
@@ -282,6 +307,8 @@ ruamel-yaml-clib==0.2.8
282
307
  # via ruamel-yaml
283
308
  s3transfer==0.10.2
284
309
  # via boto3
310
+ scikit-image==0.24.0
311
+ # via pymatgen-analysis-defects
285
312
  scikit-learn==1.5.2
286
313
  # via matminer
287
314
  scipy==1.14.1
@@ -291,9 +318,12 @@ scipy==1.14.1
291
318
  # mdanalysis
292
319
  # pymatgen
293
320
  # robocrys
321
+ # scikit-image
294
322
  # scikit-learn
295
323
  # solvation-analysis
296
324
  # statsmodels
325
+ seaborn==0.13.2
326
+ # via pymatgen-analysis-diffusion
297
327
  seekpath==2.1.0
298
328
  # via emmet-core
299
329
  sentinels==1.0.0
@@ -333,6 +363,8 @@ threadpoolctl==3.5.0
333
363
  # via
334
364
  # mdanalysis
335
365
  # scikit-learn
366
+ tifffile==2024.9.20
367
+ # via scikit-image
336
368
  tqdm==4.66.5
337
369
  # via
338
370
  # maggma
@@ -349,7 +381,7 @@ typing-extensions==4.12.2
349
381
  # pydantic-core
350
382
  # pydash
351
383
  # typeguard
352
- tzdata==2024.1
384
+ tzdata==2024.2
353
385
  # via pandas
354
386
  uncertainties==3.2.2
355
387
  # via pymatgen
@@ -6,7 +6,7 @@
6
6
  #
7
7
  aiohappyeyeballs==2.4.0
8
8
  # via aiohttp
9
- aiohttp==3.10.5
9
+ aiohttp==3.10.6
10
10
  # via fsspec
11
11
  aioitertools==0.12.0
12
12
  # via maggma
@@ -19,6 +19,7 @@ ase==3.23.0
19
19
  # chgnet
20
20
  # matcalc
21
21
  # matgl
22
+ # pymatgen-analysis-diffusion
22
23
  attrs==24.2.0
23
24
  # via
24
25
  # aiohttp
@@ -27,9 +28,9 @@ attrs==24.2.0
27
28
  # referencing
28
29
  bcrypt==4.2.0
29
30
  # via paramiko
30
- boto3==1.35.22
31
+ boto3==1.35.26
31
32
  # via maggma
32
- botocore==1.35.22
33
+ botocore==1.35.26
33
34
  # via
34
35
  # boto3
35
36
  # s3transfer
@@ -45,7 +46,7 @@ cfgv==3.4.0
45
46
  # via pre-commit
46
47
  charset-normalizer==3.3.2
47
48
  # via requests
48
- chgnet==0.3.8
49
+ chgnet==0.4.0
49
50
  # via emmet-core
50
51
  click==8.1.7
51
52
  # via
@@ -66,14 +67,16 @@ cycler==0.12.1
66
67
  cython==3.0.11
67
68
  # via chgnet
68
69
  dgl==2.1.0
69
- # via matgl
70
+ # via
71
+ # emmet-core
72
+ # matgl
70
73
  distlib==0.3.8
71
74
  # via virtualenv
72
75
  dnspython==2.6.1
73
76
  # via
74
77
  # maggma
75
78
  # pymongo
76
- emmet-core[all,ml]==0.84.1
79
+ emmet-core[all,ml]==0.84.2
77
80
  # via
78
81
  # emmet-builders (setup.py)
79
82
  # mp-api
@@ -86,7 +89,7 @@ filelock==3.16.1
86
89
  # virtualenv
87
90
  flake8==7.1.1
88
91
  # via emmet-builders (setup.py)
89
- fonttools==4.53.1
92
+ fonttools==4.54.1
90
93
  # via matplotlib
91
94
  frozenlist==1.4.1
92
95
  # via
@@ -113,6 +116,8 @@ idna==3.10
113
116
  # via
114
117
  # requests
115
118
  # yarl
119
+ imageio==2.35.1
120
+ # via scikit-image
116
121
  inflect==7.4.0
117
122
  # via robocrys
118
123
  iniconfig==2.0.0
@@ -147,6 +152,8 @@ kiwisolver==1.4.7
147
152
  # via matplotlib
148
153
  latexcodec==3.0.0
149
154
  # via pybtex
155
+ lazy-loader==0.4
156
+ # via scikit-image
150
157
  lightning==2.4.0
151
158
  # via matgl
152
159
  lightning-utilities==0.11.7
@@ -187,6 +194,7 @@ matplotlib==3.9.2
187
194
  # mdanalysis
188
195
  # phonopy
189
196
  # pymatgen
197
+ # seaborn
190
198
  # solvation-analysis
191
199
  mccabe==0.7.0
192
200
  # via flake8
@@ -251,6 +259,8 @@ more-itertools==10.5.0
251
259
  # via inflect
252
260
  mp-api==0.42.2
253
261
  # via robocrys
262
+ mp-pyrho==0.4.4
263
+ # via pymatgen-analysis-defects
254
264
  mpmath==1.3.0
255
265
  # via sympy
256
266
  mrcfile==1.5.3
@@ -277,6 +287,7 @@ networkx==3.3
277
287
  # dgl
278
288
  # pymatgen
279
289
  # robocrys
290
+ # scikit-image
280
291
  # torch
281
292
  nodeenv==1.9.1
282
293
  # via pre-commit
@@ -289,6 +300,7 @@ numpy==1.26.4
289
300
  # emmet-core
290
301
  # griddataformats
291
302
  # h5py
303
+ # imageio
292
304
  # maggma
293
305
  # matminer
294
306
  # matplotlib
@@ -298,16 +310,21 @@ numpy==1.26.4
298
310
  # patsy
299
311
  # phonopy
300
312
  # pymatgen
313
+ # pymatgen-analysis-defects
314
+ # pymatgen-analysis-diffusion
301
315
  # rdkit
302
316
  # robocrys
317
+ # scikit-image
303
318
  # scikit-learn
304
319
  # scipy
320
+ # seaborn
305
321
  # seekpath
306
322
  # shapely
307
323
  # solvation-analysis
308
324
  # spglib
309
325
  # statsmodels
310
326
  # tidynamics
327
+ # tifffile
311
328
  # torchmetrics
312
329
  nvidia-cublas-cu12==12.1.3.1
313
330
  # via
@@ -346,6 +363,7 @@ orjson==3.10.7
346
363
  # via maggma
347
364
  packaging==24.1
348
365
  # via
366
+ # lazy-loader
349
367
  # lightning
350
368
  # lightning-utilities
351
369
  # matplotlib
@@ -355,15 +373,17 @@ packaging==24.1
355
373
  # plotly
356
374
  # pytest
357
375
  # pytorch-lightning
376
+ # scikit-image
358
377
  # statsmodels
359
378
  # torchmetrics
360
379
  palettable==3.3.3
361
380
  # via pymatgen
362
- pandas==2.2.2
381
+ pandas==2.2.3
363
382
  # via
364
383
  # maggma
365
384
  # matminer
366
385
  # pymatgen
386
+ # seaborn
367
387
  # solvation-analysis
368
388
  # statsmodels
369
389
  paramiko==3.5.0
@@ -376,8 +396,10 @@ phonopy==2.28.0
376
396
  # via matcalc
377
397
  pillow==10.4.0
378
398
  # via
399
+ # imageio
379
400
  # matplotlib
380
401
  # rdkit
402
+ # scikit-image
381
403
  platformdirs==4.3.6
382
404
  # via
383
405
  # mkdocs-get-deps
@@ -426,7 +448,7 @@ pyflakes==3.2.0
426
448
  # via flake8
427
449
  pygments==2.18.0
428
450
  # via mkdocs-material
429
- pymatgen==2024.4.13
451
+ pymatgen==2024.9.17.1
430
452
  # via
431
453
  # chgnet
432
454
  # emmet-core
@@ -434,14 +456,18 @@ pymatgen==2024.4.13
434
456
  # matgl
435
457
  # matminer
436
458
  # mp-api
459
+ # mp-pyrho
437
460
  # pymatgen-analysis-alloys
461
+ # pymatgen-analysis-defects
438
462
  # pymatgen-analysis-diffusion
439
463
  # robocrys
440
464
  pymatgen-analysis-alloys==0.0.6
441
465
  # via emmet-core
442
- pymatgen-analysis-diffusion==2023.8.15
466
+ pymatgen-analysis-defects==2024.7.19
443
467
  # via emmet-core
444
- pymdown-extensions==10.9
468
+ pymatgen-analysis-diffusion==2024.7.15
469
+ # via emmet-core
470
+ pymdown-extensions==10.10.1
445
471
  # via
446
472
  # mkdocs-material
447
473
  # mkdocstrings
@@ -519,6 +545,8 @@ ruamel-yaml-clib==0.2.8
519
545
  # via ruamel-yaml
520
546
  s3transfer==0.10.2
521
547
  # via boto3
548
+ scikit-image==0.24.0
549
+ # via pymatgen-analysis-defects
522
550
  scikit-learn==1.5.2
523
551
  # via matminer
524
552
  scipy==1.14.1
@@ -529,9 +557,12 @@ scipy==1.14.1
529
557
  # mdanalysis
530
558
  # pymatgen
531
559
  # robocrys
560
+ # scikit-image
532
561
  # scikit-learn
533
562
  # solvation-analysis
534
563
  # statsmodels
564
+ seaborn==0.13.2
565
+ # via pymatgen-analysis-diffusion
535
566
  seekpath==2.1.0
536
567
  # via emmet-core
537
568
  sentinels==1.0.0
@@ -576,6 +607,8 @@ threadpoolctl==3.5.0
576
607
  # scikit-learn
577
608
  tidynamics==1.1.2
578
609
  # via transport-analysis
610
+ tifffile==2024.9.20
611
+ # via scikit-image
579
612
  torch==2.4.1
580
613
  # via
581
614
  # chgnet
@@ -615,6 +648,7 @@ types-setuptools==75.1.0.20240917
615
648
  # via emmet-builders (setup.py)
616
649
  typing-extensions==4.12.2
617
650
  # via
651
+ # chgnet
618
652
  # emmet-core
619
653
  # lightning
620
654
  # lightning-utilities
@@ -626,7 +660,7 @@ typing-extensions==4.12.2
626
660
  # pytorch-lightning
627
661
  # torch
628
662
  # typeguard
629
- tzdata==2024.1
663
+ tzdata==2024.2
630
664
  # via pandas
631
665
  uncertainties==3.2.2
632
666
  # via pymatgen
@@ -646,7 +680,7 @@ wincertstore==0.2.1
646
680
  # via emmet-builders (setup.py)
647
681
  wrapt==1.16.0
648
682
  # via smart-open
649
- yarl==1.11.1
683
+ yarl==1.12.1
650
684
  # via aiohttp
651
685
 
652
686
  # The following packages are considered to be unsafe in a requirements file: