emmet-builders 0.84.2__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 (42) hide show
  1. emmet/builders/abinit/phonon.py +27 -25
  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 +3 -4
  6. emmet/builders/materials/chemenv.py +2 -3
  7. emmet/builders/materials/corrected_entries.py +15 -9
  8. emmet/builders/materials/dielectric.py +19 -11
  9. emmet/builders/materials/elasticity.py +44 -33
  10. emmet/builders/materials/electrodes.py +24 -19
  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 +15 -12
  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 +15 -10
  24. emmet/builders/vasp/materials.py +32 -16
  25. emmet/builders/vasp/task_validator.py +15 -11
  26. {emmet_builders-0.84.2.dist-info → emmet_builders-0.86.0.dist-info}/METADATA +21 -36
  27. emmet_builders-0.86.0.dist-info/RECORD +41 -0
  28. {emmet_builders-0.84.2.dist-info → emmet_builders-0.86.0.dist-info}/WHEEL +1 -1
  29. emmet/builders/materials/ml.py +0 -87
  30. emmet/builders/molecules/atomic.py +0 -589
  31. emmet/builders/molecules/bonds.py +0 -324
  32. emmet/builders/molecules/metal_binding.py +0 -526
  33. emmet/builders/molecules/orbitals.py +0 -288
  34. emmet/builders/molecules/redox.py +0 -496
  35. emmet/builders/molecules/summary.py +0 -383
  36. emmet/builders/molecules/thermo.py +0 -500
  37. emmet/builders/molecules/vibration.py +0 -278
  38. emmet/builders/qchem/__init__.py +0 -0
  39. emmet/builders/qchem/molecules.py +0 -734
  40. emmet_builders-0.84.2.dist-info/RECORD +0 -52
  41. /emmet/builders/{molecules/__init__.py → py.typed} +0 -0
  42. {emmet_builders-0.84.2.dist-info → emmet_builders-0.86.0.dist-info}/top_level.txt +0 -0
emmet_builders-0.84.2.dist-info/RECORD DELETED
@@ -1,52 +0,0 @@
1
- emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
2
- emmet/builders/settings.py,sha256=MR9uTHEir8AO-tCTSSiFDrmDcJQMmIbguIwN278MxUg,2904
3
- emmet/builders/utils.py,sha256=Cb1WzXJsG_81TvCb1wE5uKxRjI7hxpiUSq_mxsNvEco,10923
4
- emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
- emmet/builders/abinit/phonon.py,sha256=OW_Bu5QfItoqZdCvSQQS5zp2TQVgx-JvZpiTmcI-f9o,32054
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=PKOXW-A9lFbISM7JjZi_O3fJhI45-6XPFiRmogID0uY,14244
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=s8I0TAAg0Kn9Sc5K07mV1tOy2Iym_ANutZrJYkr4H9A,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=wbDB-DpnX_V6xdQXKj7tQzIfq5JvqfJDw78QPNDVLDo,23768
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=tQCUGNgRrQ5UwJGA7kZ-jnnOher0lzMCOzr_KUxGEsI,9062
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=5bjP-W5-gmSjDzmcHdF7bviwgk4ywUceCL4FcF9Ya9c,12700
47
- emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
48
- emmet/builders/vasp/task_validator.py,sha256=bmRTDiOWof4rpHVg3ksoxocN9xxieYu7IE-ylMjYOVs,2922
49
- emmet_builders-0.84.2.dist-info/METADATA,sha256=kEgo_kAXU5JyQZgTioHtA1ZIRcrQ-hOEZqi0DTaubR4,2159
50
- emmet_builders-0.84.2.dist-info/WHEEL,sha256=eOLhNAGa2EW3wWl_TU484h7q1UNgy0JXjjoqKoxAAQc,92
51
- emmet_builders-0.84.2.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
52
- emmet_builders-0.84.2.dist-info/RECORD,,
/emmet/builders/{molecules/__init__.py → py.typed} RENAMED
File without changes