emmet-builders 0.75.3__tar.gz → 0.76.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (92) hide show
  1. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/PKG-INFO +1 -1
  2. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/PKG-INFO +1 -1
  3. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/deployment.txt +3 -3
  4. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.10.txt +4 -4
  5. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.10_extras.txt +7 -7
  6. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.11.txt +4 -4
  7. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.11_extras.txt +7 -7
  8. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.9.txt +4 -4
  9. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.9_extras.txt +6 -6
  10. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_ml.py +6 -8
  11. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/__init__.py +0 -0
  12. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/abinit/__init__.py +0 -0
  13. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/abinit/phonon.py +0 -0
  14. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/abinit/sound_velocity.py +0 -0
  15. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/feff/__init__.py +0 -0
  16. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/feff/xas.py +0 -0
  17. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/__init__.py +0 -0
  18. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/absorption_spectrum.py +0 -0
  19. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/alloys.py +0 -0
  20. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/basic_descriptors.py +0 -0
  21. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/bonds.py +0 -0
  22. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/chemenv.py +0 -0
  23. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/corrected_entries.py +0 -0
  24. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/dielectric.py +0 -0
  25. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/elasticity.py +0 -0
  26. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/electrodes.py +0 -0
  27. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/electronic_structure.py +0 -0
  28. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/magnetism.py +0 -0
  29. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/ml.py +0 -0
  30. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/optimade.py +0 -0
  31. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/oxidation_states.py +0 -0
  32. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/piezoelectric.py +0 -0
  33. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/provenance.py +0 -0
  34. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/robocrys.py +0 -0
  35. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/similarity.py +0 -0
  36. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/substrates.py +0 -0
  37. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/summary.py +0 -0
  38. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/materials/thermo.py +0 -0
  39. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/matscholar/missing_compositions.py +0 -0
  40. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/mobility/__init__.py +0 -0
  41. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/mobility/migration_graph.py +0 -0
  42. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/__init__.py +0 -0
  43. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/atomic.py +0 -0
  44. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/bonds.py +0 -0
  45. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/metal_binding.py +0 -0
  46. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/orbitals.py +0 -0
  47. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/redox.py +0 -0
  48. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/summary.py +0 -0
  49. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/thermo.py +0 -0
  50. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/molecules/vibration.py +0 -0
  51. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/qchem/__init__.py +0 -0
  52. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/qchem/molecules.py +0 -0
  53. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/settings.py +0 -0
  54. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/utils.py +0 -0
  55. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/vasp/__init__.py +0 -0
  56. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/vasp/materials.py +0 -0
  57. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet/builders/vasp/task_validator.py +0 -0
  58. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/SOURCES.txt +0 -0
  59. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/dependency_links.txt +0 -0
  60. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/not-zip-safe +0 -0
  61. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/requires.txt +0 -0
  62. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/top_level.txt +0 -0
  63. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/setup.cfg +0 -0
  64. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/setup.py +0 -0
  65. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/__init__.py +0 -0
  66. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/conftest.py +0 -0
  67. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/__init__.py +0 -0
  68. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_atomic.py +0 -0
  69. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_bonds.py +0 -0
  70. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_metal_binding.py +0 -0
  71. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_orbitals.py +0 -0
  72. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_redox.py +0 -0
  73. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_summary.py +0 -0
  74. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_thermo.py +0 -0
  75. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/molecules/test_vibration.py +0 -0
  76. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_absorption.py +0 -0
  77. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_basic_descriptors.py +0 -0
  78. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_chemenv.py +0 -0
  79. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_corrected_entries_thermo.py +0 -0
  80. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_dielectric.py +0 -0
  81. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_elasticity.py +0 -0
  82. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_electronic_structure.py +0 -0
  83. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_magnetism.py +0 -0
  84. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_materials.py +0 -0
  85. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_mobility.py +0 -0
  86. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_oxidation.py +0 -0
  87. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_piezoelectric.py +0 -0
  88. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_qchem.py +0 -0
  89. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_similarity.py +0 -0
  90. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_summary.py +0 -0
  91. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_utils.py +0 -0
  92. {emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_vasp.py +0 -0
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: emmet-builders
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- Version: 0.75.3
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+ Version: 0.76.1
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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
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/emmet_builders.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: emmet-builders
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- Version: 0.75.3
3
+ Version: 0.76.1
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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
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/deployment.txt RENAMED
@@ -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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -65,7 +65,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.76.0
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  # via emmet-builders (emmet/emmet-builders/setup.py)
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  exceptiongroup==1.2.0
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  # via anyio
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.10.txt RENAMED
@@ -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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -65,7 +65,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.75.3
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  # via emmet-builders (setup.py)
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  exceptiongroup==1.2.0
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  # via anyio
@@ -130,7 +130,7 @@ lightning-utilities==0.10.0
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  # via
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  # pytorch-lightning
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  # torchmetrics
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- maggma==0.60.1
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+ maggma==0.60.2
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  # via emmet-builders (setup.py)
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  markupsafe==2.1.3
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  # via
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.10_extras.txt RENAMED
@@ -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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -81,7 +81,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.75.3
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  # via emmet-builders (setup.py)
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  exceptiongroup==1.2.0
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  # via
@@ -169,7 +169,7 @@ lightning-utilities==0.10.0
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  # torchmetrics
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  livereload==2.6.3
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  # via emmet-builders (setup.py)
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- maggma==0.60.1
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+ maggma==0.60.2
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  # via emmet-builders (setup.py)
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  markdown==3.5.1
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  # via
@@ -228,7 +228,7 @@ mkdocstrings[python]==0.24.0
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  # via
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  # emmet-builders (setup.py)
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  # mkdocstrings-python
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- mkdocstrings-python==1.7.5
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+ mkdocstrings-python==1.8.0
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  # via mkdocstrings
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  mongogrant==0.3.3
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  # via maggma
@@ -548,9 +548,9 @@ tqdm==4.66.1
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  # pytorch-lightning
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  triton==2.1.0
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  # via torch
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- types-requests==2.31.0.20231231
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+ types-requests==2.31.0.20240106
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  # via emmet-builders (setup.py)
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- types-setuptools==69.0.0.0
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+ types-setuptools==69.0.0.20240106
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  # via emmet-builders (setup.py)
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  typing-extensions==4.9.0
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  # via
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.11.txt RENAMED
@@ -28,9 +28,9 @@ 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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -63,7 +63,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.75.3
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  # via emmet-builders (setup.py)
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  fastapi==0.108.0
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  # via maggma
@@ -126,7 +126,7 @@ lightning-utilities==0.10.0
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  # via
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  # pytorch-lightning
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  # torchmetrics
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- maggma==0.60.1
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+ maggma==0.60.2
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  # via emmet-builders (setup.py)
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  markupsafe==2.1.3
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  # via
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.11_extras.txt RENAMED
@@ -28,9 +28,9 @@ 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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -79,7 +79,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.75.3
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  # via emmet-builders (setup.py)
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  fastapi==0.108.0
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  # via maggma
@@ -163,7 +163,7 @@ lightning-utilities==0.10.0
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  # torchmetrics
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  livereload==2.6.3
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  # via emmet-builders (setup.py)
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- maggma==0.60.1
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+ maggma==0.60.2
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  # via emmet-builders (setup.py)
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  markdown==3.5.1
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  # via
@@ -222,7 +222,7 @@ mkdocstrings[python]==0.24.0
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  # via
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  # emmet-builders (setup.py)
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  # mkdocstrings-python
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- mkdocstrings-python==1.7.5
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+ mkdocstrings-python==1.8.0
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  # via mkdocstrings
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  mongogrant==0.3.3
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  # via maggma
@@ -537,9 +537,9 @@ tqdm==4.66.1
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  # pytorch-lightning
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  triton==2.1.0
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  # via torch
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- types-requests==2.31.0.20231231
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+ types-requests==2.31.0.20240106
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  # via emmet-builders (setup.py)
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- types-setuptools==69.0.0.0
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+ types-setuptools==69.0.0.20240106
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  # via emmet-builders (setup.py)
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  typing-extensions==4.9.0
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  # via
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.9.txt RENAMED
@@ -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==1.34.14
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+ boto3==1.34.15
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  # via maggma
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- botocore==1.34.14
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+ botocore==1.34.15
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  # via
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  # boto3
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  # s3transfer
@@ -65,7 +65,7 @@ dnspython==2.4.2
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all,ml]==0.75.2
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+ emmet-core[all,ml]==0.75.3
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  # via emmet-builders (setup.py)
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  exceptiongroup==1.2.0
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  # via anyio
@@ -134,7 +134,7 @@ lightning-utilities==0.10.0
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  # via
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  # pytorch-lightning
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  # torchmetrics
137
- maggma==0.60.1
137
+ maggma==0.60.2
138
138
  # via emmet-builders (setup.py)
139
139
  markupsafe==2.1.3
140
140
  # via
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/requirements/ubuntu-latest_py3.9_extras.txt RENAMED
@@ -30,9 +30,9 @@ bcrypt==4.1.2
30
30
  # via paramiko
31
31
  blinker==1.7.0
32
32
  # via flask
33
- boto3==1.34.14
33
+ boto3==1.34.15
34
34
  # via maggma
35
- botocore==1.34.14
35
+ botocore==1.34.15
36
36
  # via
37
37
  # boto3
38
38
  # s3transfer
@@ -81,7 +81,7 @@ dnspython==2.4.2
81
81
  # via
82
82
  # maggma
83
83
  # pymongo
84
- emmet-core[all,ml]==0.75.2
84
+ emmet-core[all,ml]==0.75.3
85
85
  # via emmet-builders (setup.py)
86
86
  exceptiongroup==1.2.0
87
87
  # via
@@ -177,7 +177,7 @@ lightning-utilities==0.10.0
177
177
  # torchmetrics
178
178
  livereload==2.6.3
179
179
  # via emmet-builders (setup.py)
180
- maggma==0.60.1
180
+ maggma==0.60.2
181
181
  # via emmet-builders (setup.py)
182
182
  markdown==3.5.1
183
183
  # via
@@ -236,7 +236,7 @@ mkdocstrings[python]==0.24.0
236
236
  # via
237
237
  # emmet-builders (setup.py)
238
238
  # mkdocstrings-python
239
- mkdocstrings-python==1.7.5
239
+ mkdocstrings-python==1.8.0
240
240
  # via mkdocstrings
241
241
  mongogrant==0.3.3
242
242
  # via maggma
@@ -558,7 +558,7 @@ triton==2.1.0
558
558
  # via torch
559
559
  types-requests==2.31.0.6
560
560
  # via emmet-builders (setup.py)
561
- types-setuptools==69.0.0.0
561
+ types-setuptools==69.0.0.20240106
562
562
  # via emmet-builders (setup.py)
563
563
  types-urllib3==1.26.25.14
564
564
  # via types-requests
{emmet-builders-0.75.3 → emmet-builders-0.76.1}/tests/test_ml.py RENAMED
@@ -1,15 +1,13 @@
1
- from typing import TYPE_CHECKING, Union
2
-
3
1
  import pytest
4
2
  from maggma.stores import MemoryStore
5
- from matcalc.utils import get_universal_calculator
3
+
4
+ # from matcalc.utils import get_universal_calculator
6
5
  from pymatgen.core import Lattice, Structure
7
6
 
8
7
  from emmet.builders.materials.ml import MLBuilder
9
8
 
10
- if TYPE_CHECKING:
11
- from ase.calculators.calculator import Calculator
12
-
9
+ # if TYPE_CHECKING:
10
+ # from ase.calculators.calculator import Calculator
13
11
 
14
12
  material_id = "1234"
15
13
 
@@ -31,9 +29,9 @@ def materials_store():
31
29
  return materials_store
32
30
 
33
31
 
32
+ # @pytest.mark.parametrize("model", [get_universal_calculator("chgnet"), "m3gnet"])
34
33
  @pytest.mark.skip(reason="Temporary skip. Needs attention.")
35
- @pytest.mark.parametrize("model", [get_universal_calculator("chgnet"), "m3gnet"])
36
- def test_ml_ip_builder(materials_store: MemoryStore, model: Union[str, "Calculator"]):
34
+ def test_ml_ip_builder(materials_store: MemoryStore, model):
37
35
  ml_store = MemoryStore(key="material_id")
38
36
 
39
37
  builder = MLBuilder(materials=materials_store, ml_potential=ml_store, model=model)