Commits · 0.2.0a · Fabrice Roncoroni / pymbxas

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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
- major changes, Spectra/Spectras, ... · ecf8b102
  Fabrice Roncoroni authored Jan 23, 2024
  
  ecf8b102
Dec 13, 2023
- small changes · ad1b30ea
  Fabrice Roncoroni authored Dec 13, 2023
  
  ad1b30ea
Oct 17, 2023
- updated calculator · 3915b122
  Fabrice Roncoroni authored Oct 17, 2023
  
  3915b122
Oct 04, 2023
- monthly update · 587f17f0
  Fabrice Roncoroni authored Oct 04, 2023
  
  587f17f0
Sep 28, 2023
- livvos · c0eb4ff7
  Fabrice Roncoroni authored Sep 28, 2023
  
  c0eb4ff7
Sep 20, 2023
- refactored to reduce mem usage when saving · d6d3226c
  Fabrice Roncoroni authored Sep 20, 2023
  
  d6d3226c
Sep 19, 2023
- refactored for multiple excitations · 212a766d
  Fabrice Roncoroni authored Sep 19, 2023
  
  212a766d
Sep 14, 2023
- added solvent treatment · 7b7dd613
  Fabrice Roncoroni authored Sep 13, 2023
  
  7b7dd613
- added solvent treatment · f7a7c13c
  Fabrice Roncoroni authored Sep 13, 2023
  
  f7a7c13c
Sep 13, 2023
- added solvent treatment · 65e7bce1
  Fabrice Roncoroni authored Sep 13, 2023
  
  65e7bce1
- added solvent treatment · 03a06bfe
  Fabrice Roncoroni authored Sep 13, 2023
  
  03a06bfe
Sep 11, 2023
- updated localization to incude IBO · 6c9b6e2a
  Fabrice Roncoroni authored Sep 11, 2023
  
  6c9b6e2a
Aug 09, 2023
- added possibility to run PBC calculations · f757e3cc
  Fabrice Roncoroni authored Aug 08, 2023
  
  f757e3cc
- added possibility to run PBC calculations · acb00c5b
  Fabrice Roncoroni authored Aug 08, 2023
  
  acb00c5b
Aug 03, 2023
- small bug change · bf8f112b
  Fabrice Roncoroni authored Aug 02, 2023
  
  bf8f112b
- updated readme to have pyscf · 19e3af2d
  Fabrice Roncoroni authored Aug 02, 2023
  
  19e3af2d
- allow to run pySCF calculations · e5cd3bb1
  Fabrice Roncoroni authored Aug 02, 2023
  
  e5cd3bb1
Jul 20, 2023
- small changes to allow pyMBXAS compatibility · 328047c1
  Fabrice Roncoroni authored Jul 19, 2023
  
  328047c1
- small changes to allow pyMBXAS compatibility · 6d25fd48
  Fabrice Roncoroni authored Jul 19, 2023
  
  6d25fd48