emmet-builders 0.78.3__py3-none-any.whl → 0.86.0__py3-none-any.whl

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 (44) hide show
  1. emmet/builders/abinit/phonon.py +47 -47
  2. emmet/builders/abinit/sound_velocity.py +15 -11
  3. emmet/builders/feff/xas.py +1 -2
  4. emmet/builders/materials/absorption_spectrum.py +25 -14
  5. emmet/builders/materials/alloys.py +10 -11
  6. emmet/builders/materials/chemenv.py +2 -3
  7. emmet/builders/materials/corrected_entries.py +21 -15
  8. emmet/builders/materials/dielectric.py +19 -11
  9. emmet/builders/materials/elasticity.py +44 -33
  10. emmet/builders/materials/electrodes.py +35 -28
  11. emmet/builders/materials/electronic_structure.py +17 -17
  12. emmet/builders/materials/magnetism.py +11 -4
  13. emmet/builders/materials/optimade.py +7 -3
  14. emmet/builders/materials/piezoelectric.py +24 -21
  15. emmet/builders/materials/provenance.py +16 -13
  16. emmet/builders/materials/robocrys.py +2 -3
  17. emmet/builders/materials/substrates.py +9 -8
  18. emmet/builders/materials/summary.py +3 -3
  19. emmet/builders/materials/thermo.py +17 -11
  20. emmet/builders/matscholar/missing_compositions.py +12 -8
  21. emmet/builders/mobility/migration_graph.py +5 -5
  22. emmet/builders/settings.py +21 -17
  23. emmet/builders/utils.py +101 -12
  24. emmet/builders/vasp/materials.py +40 -51
  25. emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  26. emmet/builders/vasp/task_validator.py +25 -36
  27. emmet_builders-0.86.0.dist-info/METADATA +37 -0
  28. emmet_builders-0.86.0.dist-info/RECORD +41 -0
  29. {emmet_builders-0.78.3.dist-info → emmet_builders-0.86.0.dist-info}/WHEEL +1 -1
  30. emmet/builders/materials/ml.py +0 -87
  31. emmet/builders/molecules/atomic.py +0 -589
  32. emmet/builders/molecules/bonds.py +0 -324
  33. emmet/builders/molecules/metal_binding.py +0 -526
  34. emmet/builders/molecules/orbitals.py +0 -288
  35. emmet/builders/molecules/redox.py +0 -496
  36. emmet/builders/molecules/summary.py +0 -383
  37. emmet/builders/molecules/thermo.py +0 -500
  38. emmet/builders/molecules/vibration.py +0 -278
  39. emmet/builders/qchem/__init__.py +0 -0
  40. emmet/builders/qchem/molecules.py +0 -734
  41. emmet_builders-0.78.3.dist-info/METADATA +0 -47
  42. emmet_builders-0.78.3.dist-info/RECORD +0 -51
  43. /emmet/builders/{molecules/__init__.py → py.typed} +0 -0
  44. {emmet_builders-0.78.3.dist-info → emmet_builders-0.86.0.dist-info}/top_level.txt +0 -0
emmet_builders-0.78.3.dist-info/METADATA DELETED
@@ -1,47 +0,0 @@
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- Metadata-Version: 2.1
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- Name: emmet-builders
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- Version: 0.78.3
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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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- Platform: UNKNOWN
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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: emmet-core[ml]
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- Requires-Dist: maggma >=0.57.6
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- Requires-Dist: matminer >=0.7.3
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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: 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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-
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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.
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-
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-
emmet_builders-0.78.3.dist-info/RECORD DELETED
@@ -1,51 +0,0 @@
1
- emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
2
- emmet/builders/settings.py,sha256=MR9uTHEir8AO-tCTSSiFDrmDcJQMmIbguIwN278MxUg,2904
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- emmet/builders/utils.py,sha256=iaCWMGjttInSW21a_zEk4CqN4HPlSx7BX3a48QMZw3c,7537
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- emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- emmet/builders/abinit/phonon.py,sha256=qccVdaSOKeNwhgRrka32lNZuwcnMj4dJXIOiCz4zJSo,32062
6
- emmet/builders/abinit/sound_velocity.py,sha256=Qdw-dd0d3TqnZYVozm8FtAljFJcXkX1pdwSsYdQqyu0,7030
7
- emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
8
- emmet/builders/feff/xas.py,sha256=E69d131hVCFWx6AuEoq7jZyTDARRFE1Gd_wtoXTP8qA,2098
9
- emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
10
- emmet/builders/materials/absorption_spectrum.py,sha256=pV7aC7CPBgraAizErQ_cd3yMFy5ASHl4GbikfuZInGk,6666
11
- emmet/builders/materials/alloys.py,sha256=OPun-z0bYVZNNOS7yDRbb1kES9InzXd1PwzFUtLF5r4,14214
12
- emmet/builders/materials/basic_descriptors.py,sha256=IVCkN0vjkoNis2d_OUezVhPzGpaVcP6IkX123UwB6oQ,5845
13
- emmet/builders/materials/bonds.py,sha256=TFfkfKG1-7zcim9gPJqRz1UcyVN_px0889VWhSICc5g,1847
14
- emmet/builders/materials/chemenv.py,sha256=IK_dX9yTX5iVB254IM4k-HH7XQSNDrVKQF3RAJRqOMk,1228
15
- emmet/builders/materials/corrected_entries.py,sha256=YrgZYiZI7NMnM9ChmzeMt6o1Hc6wnPmw3W9_sozBiUo,12417
16
- emmet/builders/materials/dielectric.py,sha256=wxL2qo5zBoD5q2DvwHMnVPNrWnD7bHiNZUplI86_jvE,6528
17
- emmet/builders/materials/elasticity.py,sha256=Lpp5uE0A3Te_ab_3wFKYON9u05BizkZn7_ddQM4cLbM,16266
18
- emmet/builders/materials/electrodes.py,sha256=bph898XBJptSzmxwbriniWkvmb__GdDrqz1p1un2aGQ,23644
19
- emmet/builders/materials/electronic_structure.py,sha256=5jFPJOuF3OQ_CrpD8B0kkHcd3b0ZwCLoerbMvUYmP1g,29421
20
- emmet/builders/materials/magnetism.py,sha256=JRy2ljJwNuzCybeJIp9oyfL5b70cCViwGFJDY2RDxuA,4605
21
- emmet/builders/materials/ml.py,sha256=rzKEyxmxmyMIEjAbJpubFMHksBc7kBIr2sgCM_gPCn4,3283
22
- emmet/builders/materials/optimade.py,sha256=I2JU2rdyqFVCD3QxiwK6N4B3R5JfK_OZiF3DebYfxBo,5164
23
- emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
24
- emmet/builders/materials/piezoelectric.py,sha256=pm7wqlynIZwmDNIcM6EiL1A_t7G5UVri2o59hKkxcfg,7726
25
- emmet/builders/materials/provenance.py,sha256=5AcUhZraNrr59pWtJ5CNHbt0MDf4CNAKNEweJ1v4CKw,9032
26
- emmet/builders/materials/robocrys.py,sha256=EV8srouNdoR3WFsVXMQ-t803tuQOyGR8OJyNkHEy44E,1294
27
- emmet/builders/materials/similarity.py,sha256=SIqdmPgs3f7oUQCeu0IBh26y_evYWc0EOEvbIALl-0s,5414
28
- emmet/builders/materials/substrates.py,sha256=LTy44CMGVBBr0XY47gkd7jNY8aFM8npTRnWeUu0hk5c,6144
29
- emmet/builders/materials/summary.py,sha256=gQ4iVeu5FHbXsaCx4Wh81wx8uIJ4brzZYzD7ngUlQhk,8019
30
- emmet/builders/materials/thermo.py,sha256=7e_adWq33EocaEgaWkkukDba1V7CHVfzz7Y_eMS-I7I,10922
31
- emmet/builders/matscholar/missing_compositions.py,sha256=RGQOEhfmJ6YMbjD4osLWqs7chdgVLZegXuLXK_crqeQ,8663
32
- emmet/builders/mobility/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
33
- emmet/builders/mobility/migration_graph.py,sha256=WEXtPSn0UE5Q8mnvJ-T19FB3_LrZ3ojvNyRBs1PXWRg,3923
34
- emmet/builders/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
35
- emmet/builders/molecules/atomic.py,sha256=X590oMDIPaHJMk0Xuy_r4hATm1TEj0hKfJD6ofi1asg,20823
36
- emmet/builders/molecules/bonds.py,sha256=5orXkCBgBBOqz1iGoacDUb5iGMsOPVmdmghtQLud9ZU,12086
37
- emmet/builders/molecules/metal_binding.py,sha256=gyL5Nu1pmu0ZJq4HgTxwLh8_1696pJiMnrFggFESnjo,23317
38
- emmet/builders/molecules/orbitals.py,sha256=W_7_3zz9bFfHQZgAMdp3PSSt4PDH4DVZVervHPrv1Pk,10041
39
- emmet/builders/molecules/redox.py,sha256=HHmj-nFMTEV7qq3g3GM2lB5RdLUMBE-xOIZogIgmORc,18427
40
- emmet/builders/molecules/summary.py,sha256=I9-4-oKoUSg5sxvr-CHYVIuCyD48mpV9rsMno4pbbOk,13198
41
- emmet/builders/molecules/thermo.py,sha256=DizVM9rLXo7AhHW3cq0Bo6vO1OI6YtK4PeIVixmt47g,19855
42
- emmet/builders/molecules/vibration.py,sha256=9LNeKh8BHck-ooW4XzAZAFeio2u6bDwdsUV1aA5XVb4,9501
43
- emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
44
- emmet/builders/qchem/molecules.py,sha256=CZyVQzjfb-_gAS997BFbd9xkKwvwPWrquNH0Aoy6oY8,26217
45
- emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
46
- emmet/builders/vasp/materials.py,sha256=gQ_T-CXt64Ty_MHc92T-e6jcssjQBUfNLeu3YgHdT38,13632
47
- emmet/builders/vasp/task_validator.py,sha256=j49N7xUQh5mi0HrZ74vfJAHSQlQCDXHL9MaoY8vqacs,3597
48
- emmet_builders-0.78.3.dist-info/METADATA,sha256=sMbtdjFnG-GuqNg_rJN6mTr7jeldn52Qof-s1aqrq5Q,1992
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- emmet_builders-0.78.3.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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- emmet_builders-0.78.3.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
51
- emmet_builders-0.78.3.dist-info/RECORD,,
/emmet/builders/{molecules/__init__.py → py.typed} RENAMED
File without changes