Commits · 0.5.0 · Fabrice Roncoroni / pymbxas

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Nov 21, 2024
- updated version number · ad763a99
  Fabrice Roncoroni authored Nov 21, 2024
  
  View commits for tag 0.5.0 0.5.0
  
  ad763a99
- removed dependance from sea_urchin, cleaned up units so that they are eV, added example · e6fdb8e0
  Fabrice Roncoroni authored Nov 21, 2024
  
  e6fdb8e0
Oct 16, 2024
- update init · d4f8718f
  Fabrice Roncoroni authored Oct 15, 2024
  
  d4f8718f
- Add CHANGELOG · 9bd1feba
  Fabrice Roncoroni authored Oct 16, 2024
  
  9bd1feba
- Add CONTRIBUTING · 555d0f89
  Fabrice Roncoroni authored Oct 16, 2024
  
  555d0f89
- tweaked setup.cfg · 9c55e923
  Fabrice Roncoroni authored Oct 15, 2024
  
  9c55e923
- updated README · 954629a9
  Fabrice Roncoroni authored Oct 15, 2024
  
  954629a9
Oct 14, 2024
- changed to pyproject.toml · 59b52eab
  Fabrice Roncoroni authored Oct 14, 2024
  
  View commits for tag 0.4.0 0.4.0
  
  59b52eab
Aug 21, 2024
- small changes to setup and readme · 2e621bd7
  Fabrice Roncoroni authored Aug 21, 2024
  
  2e621bd7
Aug 19, 2024
- updated version number · 42e59fc5
  Fabrice Roncoroni authored Aug 19, 2024
  
  42e59fc5
- modified setup.py · 203c4166
  Fabrice Roncoroni authored Aug 19, 2024
  
  203c4166
- added setup.cfg · 728ce5a1
  Fabrice Roncoroni authored Aug 19, 2024
  
  728ce5a1
- fixed logger · 89658174
  Fabrice Roncoroni authored Aug 19, 2024
  
  89658174
- test gpu · 22d47128
  Fabrice Roncoroni authored Aug 19, 2024
  
  22d47128
- updated to 0.3.0 · 6b5bbac0
  Fabrice Roncoroni authored Aug 19, 2024
  
  6b5bbac0
- added README installation instruction · 696689fe
  Fabrice Roncoroni authored Aug 19, 2024
  
  696689fe
- Add LICENSE · 94826f11
  Fabrice Roncoroni authored Aug 19, 2024
  
  94826f11
- updated setup · 9a420df1
  Fabrice Roncoroni authored Aug 19, 2024
  
  9a420df1
Apr 12, 2024
- expanded MBXASplorer · 0db095fc
  Fabrice Roncoroni authored Apr 12, 2024
  
  0db095fc
Apr 04, 2024
- typos README · be8a7473
  Fabrice Roncoroni authored Apr 04, 2024
  
  View commits for tag 0.2.0a 0.2.0a
  
  be8a7473
- version 0.2.0a - updated README.md, refactored logger and tuned main pyscf calculator · 3115a67a
  Fabrice Roncoroni authored Apr 04, 2024
  
  3115a67a
Apr 02, 2024
- fixed gpu and refactoring · 4dcc032c
  Fabrice Roncoroni authored Apr 02, 2024
  
  4dcc032c
- fixed gpu and refactoring · 1f262af3
  Fabrice Roncoroni authored Apr 02, 2024
  
  1f262af3
- fixed gpu and refactoring · 906082dc
  Fabrice Roncoroni authored Apr 02, 2024
  
  906082dc
- fixed gpu and refactoring · 06a60693
  Fabrice Roncoroni authored Apr 02, 2024
  
  06a60693
- fixed gpu and refactoring · 3c722a62
  Fabrice Roncoroni authored Apr 02, 2024
  
  3c722a62
- fixed gpu and refactoring · 7b41b5aa
  Fabrice Roncoroni authored Apr 02, 2024
  
  7b41b5aa
- fixed gpu and refactoring · 72d4fa49
  Fabrice Roncoroni authored Apr 01, 2024
  
  72d4fa49
Mar 27, 2024
- refactored md and added aimd wrapper · 4f3c429e
  Fabrice Roncoroni authored Mar 27, 2024
  
  4f3c429e
- refactored md and added aimd wrapper · 5fab2c1a
  Fabrice Roncoroni authored Mar 26, 2024
  
  5fab2c1a
Mar 13, 2024
- added atomic optimization · 58a5a4a8
  Fabrice Roncoroni authored Mar 13, 2024
  
  58a5a4a8
Mar 12, 2024
- added aimd logger and fixed some bugs · 0bab72ee
  Fabrice Roncoroni authored Mar 12, 2024
  
  0bab72ee
- added aimd logger and fixed some bugs · 76a425f4
  Fabrice Roncoroni authored Mar 12, 2024
  
  76a425f4
- added aimd logger and fixed some bugs · 5b1a044f
  Fabrice Roncoroni authored Mar 12, 2024
  
  5b1a044f
- added aimd logger and fixed some bugs · 854a29ca
  Fabrice Roncoroni authored Mar 12, 2024
  
  854a29ca
Feb 14, 2024
- spectra/s are now saveable objects, other bug fixes · cd4b44b0
  Fabrice Roncoroni authored Feb 14, 2024
  
  cd4b44b0
Feb 02, 2024
- added mbxas explorer for fitting · 35a028fd
  Fabrice Roncoroni authored Feb 02, 2024
  
  35a028fd
- added mbxas explorer for fitting · 82b1d1b5
  Fabrice Roncoroni authored Feb 02, 2024
  
  82b1d1b5
- added mbxas explorer for fitting · 2b9551f9
  Fabrice Roncoroni authored Feb 02, 2024
  
  2b9551f9
Jan 23, 2024
- major changes, Spectra/Spectras, ... · 3d05d139
  Fabrice Roncoroni authored Jan 23, 2024
  
  3d05d139