emmet-builders 0.84.3rc3__tar.gz → 0.84.3rc6__tar.gz

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  1. emmet_builders-0.84.3rc6/PKG-INFO +49 -0
  2. emmet_builders-0.84.3rc6/emmet_builders.egg-info/PKG-INFO +49 -0
  3. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/requirements/ubuntu-latest_py3.10.txt +54 -34
  4. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/requirements/ubuntu-latest_py3.10_extras.txt +78 -56
  5. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/requirements/ubuntu-latest_py3.11.txt +53 -33
  6. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/requirements/ubuntu-latest_py3.11_extras.txt +76 -54
  7. emmet-builders-0.84.3rc3/PKG-INFO +0 -24
  8. emmet-builders-0.84.3rc3/emmet_builders.egg-info/PKG-INFO +0 -24
  9. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/MANIFEST.in +0 -0
  10. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/__init__.py +0 -0
  11. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/abinit/__init__.py +0 -0
  12. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/abinit/phonon.py +0 -0
  13. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/abinit/sound_velocity.py +0 -0
  14. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/feff/__init__.py +0 -0
  15. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/feff/xas.py +0 -0
  16. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/__init__.py +0 -0
  17. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/absorption_spectrum.py +0 -0
  18. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/alloys.py +0 -0
  19. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/basic_descriptors.py +0 -0
  20. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/bonds.py +0 -0
  21. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/chemenv.py +0 -0
  22. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/corrected_entries.py +0 -0
  23. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/dielectric.py +0 -0
  24. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/elasticity.py +0 -0
  25. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/electrodes.py +0 -0
  26. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/electronic_structure.py +0 -0
  27. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/magnetism.py +0 -0
  28. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/ml.py +0 -0
  29. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/optimade.py +0 -0
  30. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/oxidation_states.py +0 -0
  31. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/piezoelectric.py +0 -0
  32. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/provenance.py +0 -0
  33. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/robocrys.py +0 -0
  34. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/similarity.py +0 -0
  35. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/substrates.py +0 -0
  36. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/summary.py +0 -0
  37. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/materials/thermo.py +0 -0
  38. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/matscholar/missing_compositions.py +0 -0
  39. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/mobility/__init__.py +0 -0
  40. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/mobility/migration_graph.py +0 -0
  41. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/__init__.py +0 -0
  42. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/atomic.py +0 -0
  43. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/bonds.py +0 -0
  44. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/electric.py +0 -0
  45. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/metal_binding.py +0 -0
  46. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/orbitals.py +0 -0
  47. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/redox.py +0 -0
  48. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/summary.py +0 -0
  49. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/thermo.py +0 -0
  50. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/trajectory.py +0 -0
  51. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/molecules/vibration.py +0 -0
  52. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/qchem/__init__.py +0 -0
  53. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/qchem/molecules.py +0 -0
  54. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/settings.py +0 -0
  55. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/utils.py +0 -0
  56. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/vasp/__init__.py +0 -0
  57. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/vasp/materials.py +0 -0
  58. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  59. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet/builders/vasp/task_validator.py +0 -0
  60. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet_builders.egg-info/SOURCES.txt +0 -0
  61. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet_builders.egg-info/dependency_links.txt +0 -0
  62. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet_builders.egg-info/not-zip-safe +0 -0
  63. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet_builders.egg-info/requires.txt +0 -0
  64. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/emmet_builders.egg-info/top_level.txt +0 -0
  65. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/requirements/deployment.txt +0 -0
  66. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/setup.cfg +0 -0
  67. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/setup.py +0 -0
  68. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/__init__.py +0 -0
  69. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/conftest.py +0 -0
  70. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/__init__.py +0 -0
  71. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_atomic.py +0 -0
  72. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_bonds.py +0 -0
  73. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_electric.py +0 -0
  74. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_metal_binding.py +0 -0
  75. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_orbitals.py +0 -0
  76. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_redox.py +0 -0
  77. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_summary.py +0 -0
  78. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_thermo.py +0 -0
  79. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_trajectory.py +0 -0
  80. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/molecules/test_vibration.py +0 -0
  81. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_absorption.py +0 -0
  82. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_basic_descriptors.py +0 -0
  83. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_chemenv.py +0 -0
  84. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_corrected_entries_thermo.py +0 -0
  85. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_dielectric.py +0 -0
  86. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_elasticity.py +0 -0
  87. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_electronic_structure.py +0 -0
  88. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_magnetism.py +0 -0
  89. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_materials.py +0 -0
  90. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_ml.py +0 -0
  91. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_mobility.py +0 -0
  92. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_oxidation.py +0 -0
  93. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_piezoelectric.py +0 -0
  94. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_qchem.py +0 -0
  95. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_similarity.py +0 -0
  96. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_summary.py +0 -0
  97. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_utils.py +0 -0
  98. {emmet-builders-0.84.3rc3 → emmet_builders-0.84.3rc6}/tests/test_vasp.py +0 -0
@@ -0,0 +1,49 @@
1
+ Metadata-Version: 2.1
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+ Name: emmet-builders
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+ Version: 0.84.3rc6
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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
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+ Author-email: feedback@materialsproject.org
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+ License: modified BSD
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+ Requires-Python: >=3.9
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+ Description-Content-Type: text/markdown
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+ Requires-Dist: emmet-core[all]
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+ Requires-Dist: maggma>=0.57.6
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+ Requires-Dist: matminer>=0.9.1
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+ Requires-Dist: solvation-analysis>=0.4.0
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+ Requires-Dist: MDAnalysis>=2.7.0
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+ Provides-Extra: test
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+ Requires-Dist: pre-commit; extra == "test"
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+ Requires-Dist: pytest; extra == "test"
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+ Requires-Dist: pytest-cov; extra == "test"
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+ Requires-Dist: pycodestyle; extra == "test"
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+ Requires-Dist: pydocstyle; extra == "test"
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+ Requires-Dist: flake8; extra == "test"
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+ Requires-Dist: mypy; extra == "test"
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+ Requires-Dist: mypy-extensions; extra == "test"
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+ Requires-Dist: types-setuptools; extra == "test"
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+ Requires-Dist: types-requests; extra == "test"
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+ Requires-Dist: wincertstore; extra == "test"
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+ Provides-Extra: docs
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+ Requires-Dist: mkdocs; extra == "docs"
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+ Requires-Dist: mkdocs-material<8.3; extra == "docs"
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+ Requires-Dist: mkdocs-material-extensions; extra == "docs"
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+ Requires-Dist: mkdocs-minify-plugin; extra == "docs"
33
+ Requires-Dist: mkdocstrings; extra == "docs"
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+ Requires-Dist: mkdocs-awesome-pages-plugin; extra == "docs"
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+ Requires-Dist: mkdocs-markdownextradata-plugin; extra == "docs"
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+ Requires-Dist: mkdocstrings[python]; extra == "docs"
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+ Requires-Dist: livereload; extra == "docs"
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+ Requires-Dist: jinja2; extra == "docs"
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+ Provides-Extra: ml
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+ Requires-Dist: emmet-core[ml]; extra == "ml"
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+ Provides-Extra: openmm
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+ Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
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+
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+ # ![Emmet](docs/images/logo_w_text.svg)
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+
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+ [![Pytest Status](https://github.com/materialsproject/emmet/workflows/testing/badge.svg)](https://github.com/materialsproject/emmet/actions?query=workflow%3Atesting)
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+ [![Code Coverage](https://codecov.io/gh/materialsproject/emmet/branch/main/graph/badge.svg)](https://codecov.io/gh/materialsproject/emmet)
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+
49
+ The Materials API Toolkit for the Materials Project. Emmet defines the core models, data pipelines, the API server, and the convenience CLI.
@@ -0,0 +1,49 @@
1
+ Metadata-Version: 2.1
2
+ Name: emmet-builders
3
+ Version: 0.84.3rc6
4
+ Summary: Builders for the Emmet Library
5
+ Home-page: https://github.com/materialsproject/emmet
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+ Author: The Materials Project
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+ Author-email: feedback@materialsproject.org
8
+ License: modified BSD
9
+ Requires-Python: >=3.9
10
+ Description-Content-Type: text/markdown
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+ Requires-Dist: emmet-core[all]
12
+ Requires-Dist: maggma>=0.57.6
13
+ Requires-Dist: matminer>=0.9.1
14
+ Requires-Dist: solvation-analysis>=0.4.0
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+ Requires-Dist: MDAnalysis>=2.7.0
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+ Provides-Extra: test
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+ Requires-Dist: pre-commit; extra == "test"
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+ Requires-Dist: pytest; extra == "test"
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+ Requires-Dist: pytest-cov; extra == "test"
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+ Requires-Dist: pycodestyle; extra == "test"
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+ Requires-Dist: pydocstyle; extra == "test"
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+ Requires-Dist: flake8; extra == "test"
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+ Requires-Dist: mypy; extra == "test"
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+ Requires-Dist: mypy-extensions; extra == "test"
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+ Requires-Dist: types-setuptools; extra == "test"
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+ Requires-Dist: types-requests; extra == "test"
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+ Requires-Dist: wincertstore; extra == "test"
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+ Provides-Extra: docs
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+ Requires-Dist: mkdocs; extra == "docs"
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+ Requires-Dist: mkdocs-material<8.3; extra == "docs"
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+ Requires-Dist: mkdocs-material-extensions; extra == "docs"
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+ Requires-Dist: mkdocs-minify-plugin; extra == "docs"
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+ Requires-Dist: mkdocstrings; extra == "docs"
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+ Requires-Dist: mkdocs-awesome-pages-plugin; extra == "docs"
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+ Requires-Dist: mkdocs-markdownextradata-plugin; extra == "docs"
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+ Requires-Dist: mkdocstrings[python]; extra == "docs"
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+ Requires-Dist: livereload; extra == "docs"
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+ Requires-Dist: jinja2; extra == "docs"
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+ Provides-Extra: ml
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+ Requires-Dist: emmet-core[ml]; extra == "ml"
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+ Provides-Extra: openmm
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+ Requires-Dist: transport-analysis>=0.1.0; extra == "openmm"
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+
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+ # ![Emmet](docs/images/logo_w_text.svg)
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+
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+ [![Pytest Status](https://github.com/materialsproject/emmet/workflows/testing/badge.svg)](https://github.com/materialsproject/emmet/actions?query=workflow%3Atesting)
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+ [![Code Coverage](https://codecov.io/gh/materialsproject/emmet/branch/main/graph/badge.svg)](https://codecov.io/gh/materialsproject/emmet)
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+
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+ The Materials API Toolkit for the Materials Project. Emmet defines the core models, data pipelines, the API server, and the convenience CLI.
@@ -17,11 +17,11 @@ attrs==24.2.0
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  # jsonlines
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  # jsonschema
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  # referencing
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- bcrypt==4.2.0
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+ bcrypt==4.2.1
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  # via paramiko
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- boto3==1.35.44
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+ boto3==1.35.73
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  # via maggma
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- botocore==1.35.44
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+ botocore==1.35.73
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  # via
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  # boto3
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  # s3transfer
@@ -33,9 +33,9 @@ cffi==1.17.1
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  # pynacl
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  charset-normalizer==3.4.0
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  # via requests
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- contourpy==1.3.0
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+ contourpy==1.3.1
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  # via matplotlib
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- cryptography==43.0.3
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+ cryptography==44.0.0
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  # via paramiko
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  cycler==0.12.1
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  # via matplotlib
@@ -51,7 +51,7 @@ exceptiongroup==1.2.2
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  # via pytest
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  fasteners==0.19
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  # via mdanalysis
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- fonttools==4.54.1
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+ fonttools==4.55.1
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  # via matplotlib
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  griddataformats==1.0.2
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  # via mdanalysis
@@ -59,7 +59,7 @@ h5py==3.12.1
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  # via phonopy
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  idna==3.10
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  # via requests
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- imageio==2.36.0
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+ imageio==2.36.1
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  # via scikit-image
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  inflect==7.4.0
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  # via robocrys
@@ -98,26 +98,32 @@ matminer==0.9.3
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  # via
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  # emmet-builders (setup.py)
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  # robocrys
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- matplotlib==3.9.2
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+ matplotlib==3.9.3
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  # via
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  # ase
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  # mdanalysis
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+ # pathsimanalysis
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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
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- mdanalysis==2.7.0
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+ mdahole2==0.5.0
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+ # via mdanalysis
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+ mdanalysis==2.8.0
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  # via
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  # emmet-builders (setup.py)
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  # emmet-core
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+ # mdahole2
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+ # pathsimanalysis
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  # solvation-analysis
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+ # waterdynamics
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  mmtf-python==1.1.3
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  # via mdanalysis
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- mongomock==4.2.0.post1
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+ mongomock==4.3.0
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  # via maggma
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- monty==2024.7.30
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+ monty==2024.10.21
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  # via
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  # emmet-core
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  # maggma
@@ -127,9 +133,9 @@ monty==2024.7.30
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  # robocrys
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  more-itertools==10.5.0
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  # via inflect
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- mp-api==0.42.2
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+ mp-api==0.43.0
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  # via robocrys
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- mp-pyrho==0.4.4
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+ mp-pyrho==0.4.5
133
139
  # via pymatgen-analysis-defects
134
140
  mpmath==1.3.0
135
141
  # via sympy
@@ -140,7 +146,7 @@ msgpack==1.1.0
140
146
  # maggma
141
147
  # mmtf-python
142
148
  # mp-api
143
- networkx==3.4.1
149
+ networkx==3.4.2
144
150
  # via
145
151
  # pymatgen
146
152
  # robocrys
@@ -157,8 +163,10 @@ numpy==1.26.4
157
163
  # matminer
158
164
  # matplotlib
159
165
  # mdanalysis
166
+ # monty
160
167
  # mrcfile
161
168
  # pandas
169
+ # pathsimanalysis
162
170
  # patsy
163
171
  # phonopy
164
172
  # pymatgen
@@ -175,10 +183,12 @@ numpy==1.26.4
175
183
  # solvation-analysis
176
184
  # spglib
177
185
  # statsmodels
186
+ # symfc
178
187
  # tifffile
179
- orjson==3.10.7
188
+ # waterdynamics
189
+ orjson==3.10.12
180
190
  # via maggma
181
- packaging==24.1
191
+ packaging==24.2
182
192
  # via
183
193
  # lazy-loader
184
194
  # matplotlib
@@ -200,9 +210,11 @@ pandas==2.2.3
200
210
  # statsmodels
201
211
  paramiko==3.5.0
202
212
  # via sshtunnel
203
- patsy==0.5.6
213
+ pathsimanalysis==1.2.0
214
+ # via mdanalysis
215
+ patsy==1.0.1
204
216
  # via statsmodels
205
- phonopy==2.28.0
217
+ phonopy==2.31.2
206
218
  # via matcalc
207
219
  pillow==11.0.0
208
220
  # via
@@ -225,20 +237,20 @@ pybtex==0.24.0
225
237
  # robocrys
226
238
  pycparser==2.22
227
239
  # via cffi
228
- pydantic==2.9.2
240
+ pydantic==2.10.3
229
241
  # via
230
242
  # emmet-core
231
243
  # maggma
232
244
  # pydantic-settings
233
- pydantic-core==2.23.4
245
+ pydantic-core==2.27.1
234
246
  # via pydantic
235
- pydantic-settings==2.6.0
247
+ pydantic-settings==2.6.1
236
248
  # via
237
249
  # emmet-core
238
250
  # maggma
239
- pydash==8.0.3
251
+ pydash==8.0.4
240
252
  # via maggma
241
- pymatgen==2024.10.3
253
+ pymatgen==2024.11.13
242
254
  # via
243
255
  # emmet-core
244
256
  # matcalc
@@ -251,7 +263,7 @@ pymatgen==2024.10.3
251
263
  # robocrys
252
264
  pymatgen-analysis-alloys==0.0.7
253
265
  # via emmet-core
254
- pymatgen-analysis-defects==2024.7.19
266
+ pymatgen-analysis-defects==2024.10.22
255
267
  # via emmet-core
256
268
  pymatgen-analysis-diffusion==2024.7.15
257
269
  # via emmet-core
@@ -263,7 +275,7 @@ pynacl==1.5.0
263
275
  # via paramiko
264
276
  pyparsing==3.2.0
265
277
  # via matplotlib
266
- pytest==8.3.3
278
+ pytest==8.3.4
267
279
  # via solvation-analysis
268
280
  python-dateutil==2.9.0.post0
269
281
  # via
@@ -283,7 +295,7 @@ pyyaml==6.0.2
283
295
  # pybtex
284
296
  pyzmq==26.2.0
285
297
  # via maggma
286
- rdkit==2024.3.5
298
+ rdkit==2024.3.6
287
299
  # via solvation-analysis
288
300
  referencing==0.35.1
289
301
  # via
@@ -296,18 +308,19 @@ requests==2.32.3
296
308
  # pymatgen
297
309
  robocrys==0.2.10
298
310
  # via emmet-core
299
- rpds-py==0.20.0
311
+ rpds-py==0.22.1
300
312
  # via
301
313
  # jsonschema
302
314
  # referencing
303
315
  ruamel-yaml==0.18.6
304
316
  # via
305
317
  # maggma
318
+ # monty
306
319
  # pymatgen
307
320
  # robocrys
308
- ruamel-yaml-clib==0.2.8
321
+ ruamel-yaml-clib==0.2.12
309
322
  # via ruamel-yaml
310
- s3transfer==0.10.3
323
+ s3transfer==0.10.4
311
324
  # via boto3
312
325
  scikit-image==0.24.0
313
326
  # via pymatgen-analysis-defects
@@ -318,12 +331,15 @@ scipy==1.14.1
318
331
  # ase
319
332
  # griddataformats
320
333
  # mdanalysis
334
+ # pathsimanalysis
335
+ # phonopy
321
336
  # pymatgen
322
337
  # robocrys
323
338
  # scikit-image
324
339
  # scikit-learn
325
340
  # solvation-analysis
326
341
  # statsmodels
342
+ # symfc
327
343
  seaborn==0.13.2
328
344
  # via pymatgen-analysis-diffusion
329
345
  seekpath==2.1.0
@@ -334,7 +350,6 @@ shapely==2.0.6
334
350
  # via pymatgen-analysis-alloys
335
351
  six==1.16.0
336
352
  # via
337
- # patsy
338
353
  # pybtex
339
354
  # python-dateutil
340
355
  smart-open==7.0.5
@@ -349,10 +364,13 @@ spglib==2.5.0
349
364
  # pymatgen
350
365
  # robocrys
351
366
  # seekpath
367
+ # symfc
352
368
  sshtunnel==0.4.0
353
369
  # via maggma
354
370
  statsmodels==0.14.4
355
371
  # via solvation-analysis
372
+ symfc==1.1.6
373
+ # via phonopy
356
374
  sympy==1.13.3
357
375
  # via
358
376
  # matminer
@@ -367,15 +385,15 @@ threadpoolctl==3.5.0
367
385
  # scikit-learn
368
386
  tifffile==2024.9.20
369
387
  # via scikit-image
370
- tomli==2.0.2
388
+ tomli==2.2.1
371
389
  # via pytest
372
- tqdm==4.66.5
390
+ tqdm==4.67.1
373
391
  # via
374
392
  # maggma
375
393
  # matminer
376
394
  # mdanalysis
377
395
  # pymatgen
378
- typeguard==4.3.0
396
+ typeguard==4.4.1
379
397
  # via inflect
380
398
  typing-extensions==4.12.2
381
399
  # via
@@ -393,7 +411,9 @@ urllib3==2.2.3
393
411
  # via
394
412
  # botocore
395
413
  # requests
396
- wrapt==1.16.0
414
+ waterdynamics==1.2.0
415
+ # via mdanalysis
416
+ wrapt==1.17.0
397
417
  # via smart-open
398
418
 
399
419
  # The following packages are considered to be unsafe in a requirements file: