emmet-builders 0.82.0__tar.gz → 0.82.2__tar.gz

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Files changed (93) hide show
  1. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/PKG-INFO +1 -1
  2. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.10.txt +59 -55
  4. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.10_extras.txt +68 -64
  5. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.11.txt +59 -55
  6. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.11_extras.txt +68 -64
  7. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.9.txt +66 -58
  8. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.9_extras.txt +72 -65
  9. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/__init__.py +0 -0
  10. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/abinit/__init__.py +0 -0
  11. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/abinit/phonon.py +0 -0
  12. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/abinit/sound_velocity.py +0 -0
  13. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/feff/__init__.py +0 -0
  14. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/feff/xas.py +0 -0
  15. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/__init__.py +0 -0
  16. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/absorption_spectrum.py +0 -0
  17. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/alloys.py +0 -0
  18. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/basic_descriptors.py +0 -0
  19. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/bonds.py +0 -0
  20. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/chemenv.py +0 -0
  21. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/corrected_entries.py +0 -0
  22. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/dielectric.py +0 -0
  23. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/elasticity.py +0 -0
  24. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/electrodes.py +0 -0
  25. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/electronic_structure.py +0 -0
  26. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/magnetism.py +0 -0
  27. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/ml.py +0 -0
  28. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/optimade.py +0 -0
  29. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/oxidation_states.py +0 -0
  30. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/piezoelectric.py +0 -0
  31. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/provenance.py +0 -0
  32. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/robocrys.py +0 -0
  33. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/similarity.py +0 -0
  34. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/substrates.py +0 -0
  35. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/summary.py +0 -0
  36. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/materials/thermo.py +0 -0
  37. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/matscholar/missing_compositions.py +0 -0
  38. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/mobility/__init__.py +0 -0
  39. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/mobility/migration_graph.py +0 -0
  40. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/__init__.py +0 -0
  41. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/atomic.py +0 -0
  42. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/bonds.py +0 -0
  43. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/metal_binding.py +0 -0
  44. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/orbitals.py +0 -0
  45. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/redox.py +0 -0
  46. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/summary.py +0 -0
  47. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/thermo.py +0 -0
  48. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/molecules/vibration.py +0 -0
  49. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/qchem/__init__.py +0 -0
  50. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/qchem/molecules.py +0 -0
  51. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/settings.py +0 -0
  52. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/utils.py +0 -0
  53. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/vasp/__init__.py +0 -0
  54. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/vasp/materials.py +0 -0
  55. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  56. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet/builders/vasp/task_validator.py +0 -0
  57. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/SOURCES.txt +0 -0
  58. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/dependency_links.txt +0 -0
  59. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/not-zip-safe +0 -0
  60. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/requires.txt +0 -0
  61. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/top_level.txt +0 -0
  62. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/deployment.txt +0 -0
  63. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/setup.cfg +0 -0
  64. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/setup.py +0 -0
  65. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/__init__.py +0 -0
  66. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/conftest.py +0 -0
  67. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/__init__.py +0 -0
  68. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_atomic.py +0 -0
  69. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_bonds.py +0 -0
  70. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_metal_binding.py +0 -0
  71. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_orbitals.py +0 -0
  72. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_redox.py +0 -0
  73. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_summary.py +0 -0
  74. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_thermo.py +0 -0
  75. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/molecules/test_vibration.py +0 -0
  76. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_absorption.py +0 -0
  77. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_basic_descriptors.py +0 -0
  78. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_chemenv.py +0 -0
  79. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_corrected_entries_thermo.py +0 -0
  80. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_dielectric.py +0 -0
  81. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_elasticity.py +0 -0
  82. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_electronic_structure.py +0 -0
  83. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_magnetism.py +0 -0
  84. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_materials.py +0 -0
  85. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_ml.py +0 -0
  86. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_mobility.py +0 -0
  87. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_oxidation.py +0 -0
  88. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_piezoelectric.py +0 -0
  89. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_qchem.py +0 -0
  90. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_similarity.py +0 -0
  91. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_summary.py +0 -0
  92. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_utils.py +0 -0
  93. {emmet-builders-0.82.0 → emmet-builders-0.82.2}/tests/test_vasp.py +0 -0
{emmet-builders-0.82.0 → emmet-builders-0.82.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.82.0
3
+ Version: 0.82.2
4
4
  Summary: Builders for the Emmet Library
5
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
{emmet-builders-0.82.0 → emmet-builders-0.82.2}/emmet_builders.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: emmet-builders
3
- Version: 0.82.0
3
+ Version: 0.82.2
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
{emmet-builders-0.82.0 → emmet-builders-0.82.2}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -4,7 +4,7 @@
4
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  #
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  # pip-compile --output-file=requirements/ubuntu-latest_py3.10.txt
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  #
7
- aiohttp==3.9.3
7
+ aiohttp==3.9.5
8
8
  # via fsspec
9
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  aioitertools==0.11.0
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  # via maggma
@@ -30,9 +30,9 @@ bcrypt==4.1.2
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  # via paramiko
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  blinker==1.7.0
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  # via flask
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- boto3==1.34.59
33
+ boto3==1.34.85
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  # via maggma
35
- botocore==1.34.59
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+ botocore==1.34.85
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  # via
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  # boto3
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  # s3transfer
@@ -44,20 +44,20 @@ cffi==1.16.0
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  # pynacl
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  charset-normalizer==3.3.2
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  # via requests
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- chgnet==0.3.4
47
+ chgnet==0.3.5
48
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  # via emmet-core
49
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  click==8.1.7
50
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  # via
51
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  # flask
52
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  # mongogrant
53
53
  # uvicorn
54
- contourpy==1.2.0
54
+ contourpy==1.2.1
55
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  # via matplotlib
56
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  cryptography==42.0.5
57
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  # via paramiko
58
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  cycler==0.12.1
59
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  # via matplotlib
60
- cython==3.0.9
60
+ cython==3.0.10
61
61
  # via chgnet
62
62
  dgl==2.1.0
63
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  # via matgl
@@ -65,44 +65,42 @@ dnspython==2.6.1
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  # via
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  # maggma
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  # pymongo
68
- emmet-core[all,ml]==0.78.7
68
+ emmet-core[all,ml]==0.82.1
69
69
  # via emmet-builders (setup.py)
70
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  exceptiongroup==1.2.0
71
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  # via anyio
72
- fastapi==0.110.0
72
+ fastapi==0.110.1
73
73
  # via maggma
74
- filelock==3.13.1
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+ filelock==3.13.4
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  # via
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  # torch
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  # triton
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- flask==3.0.2
78
+ flask==3.0.3
79
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  # via mongogrant
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- fonttools==4.49.0
80
+ fonttools==4.51.0
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  # via matplotlib
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  frozenlist==1.4.1
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  # via
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  # aiohttp
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  # aiosignal
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- fsspec[http]==2024.2.0
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+ fsspec[http]==2024.3.1
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  # via
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  # pytorch-lightning
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  # torch
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  future==1.0.0
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- # via
92
- # matminer
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- # uncertainties
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+ # via uncertainties
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  h11==0.14.0
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  # via uvicorn
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- h5py==3.10.0
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+ h5py==3.11.0
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  # via phonopy
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- idna==3.6
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+ idna==3.7
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  # via
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  # anyio
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  # requests
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  # yarl
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- inflect==7.0.0
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+ inflect==7.2.0
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  # via robocrys
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- itsdangerous==2.1.2
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+ itsdangerous==2.2.0
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  # via flask
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  jinja2==3.1.3
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  # via
@@ -112,7 +110,7 @@ jmespath==1.0.1
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  # via
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  # boto3
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  # botocore
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- joblib==1.3.2
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+ joblib==1.4.0
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  # via
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  # matcalc
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  # pymatgen
@@ -126,11 +124,11 @@ kiwisolver==1.4.5
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  # via matplotlib
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  latexcodec==3.0.0
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  # via pybtex
129
- lightning-utilities==0.10.1
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+ lightning-utilities==0.11.2
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  # via
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  # pytorch-lightning
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  # torchmetrics
133
- maggma==0.63.4
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+ maggma==0.64.1
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  # via emmet-builders (setup.py)
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  markupsafe==2.1.5
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  # via
@@ -140,11 +138,11 @@ matcalc==0.0.4
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  # via emmet-core
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  matgl==1.0.0
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  # via emmet-core
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- matminer==0.9.0
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+ matminer==0.9.2
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  # via
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  # emmet-builders (setup.py)
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  # robocrys
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- matplotlib==3.8.3
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+ matplotlib==3.8.4
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  # via
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  # ase
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  # phonopy
@@ -153,13 +151,15 @@ mongogrant==0.3.3
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  # via maggma
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  mongomock==4.1.2
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  # via maggma
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- monty==2024.2.26
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+ monty==2024.3.31
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  # via
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  # emmet-core
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  # maggma
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  # matminer
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  # pymatgen
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  # robocrys
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+ more-itertools==10.2.0
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+ # via inflect
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  mpmath==1.3.0
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  # via sympy
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  msgpack==1.0.8
@@ -168,7 +168,7 @@ multidict==6.0.5
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  # via
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  # aiohttp
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  # yarl
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- networkx==3.2.1
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+ networkx==3.3
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  # via
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  # dgl
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  # pymatgen
@@ -222,13 +222,13 @@ nvidia-ml-py3==7.352.0
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  # via chgnet
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  nvidia-nccl-cu12==2.19.3
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  # via torch
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- nvidia-nvjitlink-cu12==12.4.99
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+ nvidia-nvjitlink-cu12==12.4.127
226
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  # via
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  # nvidia-cusolver-cu12
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  # nvidia-cusparse-cu12
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  nvidia-nvtx-cu12==12.1.105
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  # via torch
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- orjson==3.9.15
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+ orjson==3.10.1
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  # via maggma
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  packaging==24.0
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  # via
@@ -240,17 +240,17 @@ packaging==24.0
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  # torchmetrics
241
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  palettable==3.3.3
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  # via pymatgen
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- pandas==1.5.3
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+ pandas==2.2.2
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  # via
245
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  # matminer
246
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  # pymatgen
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  paramiko==3.4.0
248
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  # via sshtunnel
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- phonopy==2.21.2
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+ phonopy==2.22.1
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  # via matcalc
251
- pillow==10.2.0
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+ pillow==10.3.0
252
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  # via matplotlib
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- plotly==5.19.0
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+ plotly==5.20.0
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  # via pymatgen
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  psutil==5.9.8
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  # via dgl
@@ -261,24 +261,23 @@ pybtex==0.24.0
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  # emmet-core
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  # pymatgen
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  # robocrys
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- pycparser==2.21
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+ pycparser==2.22
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  # via cffi
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- pydantic==2.6.3
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+ pydantic==2.7.0
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  # via
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  # emmet-core
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  # fastapi
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- # inflect
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  # maggma
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  # pydantic-settings
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- pydantic-core==2.16.3
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+ pydantic-core==2.18.1
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  # via pydantic
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  pydantic-settings==2.2.1
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  # via
277
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  # emmet-core
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  # maggma
279
- pydash==7.0.7
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+ pydash==8.0.0
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  # via maggma
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- pymatgen==2024.3.1
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+ pymatgen==2024.4.13
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  # via
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  # chgnet
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  # emmet-core
@@ -292,7 +291,7 @@ 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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  # via emmet-core
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- pymongo==4.6.2
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+ pymongo==4.6.3
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  # via
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  # maggma
298
297
  # matminer
@@ -309,7 +308,7 @@ python-dateutil==2.9.0.post0
309
308
  # pandas
310
309
  python-dotenv==1.0.1
311
310
  # via pydantic-settings
312
- pytorch-lightning==2.2.1
311
+ pytorch-lightning==2.2.2
313
312
  # via matgl
314
313
  pytz==2024.1
315
314
  # via pandas
@@ -318,9 +317,9 @@ pyyaml==6.0.1
318
317
  # phonopy
319
318
  # pybtex
320
319
  # pytorch-lightning
321
- pyzmq==25.1.2
320
+ pyzmq==26.0.0
322
321
  # via maggma
323
- referencing==0.33.0
322
+ referencing==0.34.0
324
323
  # via
325
324
  # jsonschema
326
325
  # jsonschema-specifications
@@ -337,18 +336,18 @@ rpds-py==0.18.0
337
336
  # via
338
337
  # jsonschema
339
338
  # referencing
340
- ruamel-yaml==0.17.40
339
+ ruamel-yaml==0.18.6
341
340
  # via
342
341
  # maggma
343
342
  # pymatgen
344
343
  # robocrys
345
344
  ruamel-yaml-clib==0.2.8
346
345
  # via ruamel-yaml
347
- s3transfer==0.10.0
346
+ s3transfer==0.10.1
348
347
  # via boto3
349
- scikit-learn==1.4.1.post1
348
+ scikit-learn==1.4.2
350
349
  # via matminer
351
- scipy==1.12.0
350
+ scipy==1.13.0
352
351
  # via
353
352
  # ase
354
353
  # dgl
@@ -367,7 +366,7 @@ six==1.16.0
367
366
  # python-dateutil
368
367
  sniffio==1.3.1
369
368
  # via anyio
370
- spglib==2.3.1
369
+ spglib==2.4.0
371
370
  # via
372
371
  # phonopy
373
372
  # pymatgen
@@ -375,7 +374,7 @@ spglib==2.3.1
375
374
  # seekpath
376
375
  sshtunnel==0.4.0
377
376
  # via maggma
378
- starlette==0.36.3
377
+ starlette==0.37.2
379
378
  # via fastapi
380
379
  sympy==1.12
381
380
  # via
@@ -386,9 +385,9 @@ tabulate==0.9.0
386
385
  # via pymatgen
387
386
  tenacity==8.2.3
388
387
  # via plotly
389
- threadpoolctl==3.3.0
388
+ threadpoolctl==3.4.0
390
389
  # via scikit-learn
391
- torch==2.2.1
390
+ torch==2.2.2
392
391
  # via
393
392
  # chgnet
394
393
  # matgl
@@ -397,7 +396,7 @@ torch==2.2.1
397
396
  # torchmetrics
398
397
  torchdata==0.7.1
399
398
  # via dgl
400
- torchmetrics==1.3.1
399
+ torchmetrics==1.3.2
401
400
  # via pytorch-lightning
402
401
  tqdm==4.66.2
403
402
  # via
@@ -408,7 +407,9 @@ tqdm==4.66.2
408
407
  # pytorch-lightning
409
408
  triton==2.2.0
410
409
  # via torch
411
- typing-extensions==4.10.0
410
+ typeguard==4.2.1
411
+ # via inflect
412
+ typing-extensions==4.11.0
412
413
  # via
413
414
  # anyio
414
415
  # emmet-core
@@ -420,17 +421,20 @@ typing-extensions==4.10.0
420
421
  # pydash
421
422
  # pytorch-lightning
422
423
  # torch
424
+ # typeguard
423
425
  # uvicorn
426
+ tzdata==2024.1
427
+ # via pandas
424
428
  uncertainties==3.1.7
425
429
  # via pymatgen
426
- urllib3==2.0.7
430
+ urllib3==2.2.1
427
431
  # via
428
432
  # botocore
429
433
  # requests
430
434
  # torchdata
431
- uvicorn==0.28.0
435
+ uvicorn==0.29.0
432
436
  # via maggma
433
- werkzeug==3.0.1
437
+ werkzeug==3.0.2
434
438
  # via flask
435
439
  yarl==1.9.4
436
440
  # via aiohttp