Commits · main · Fabrice Roncoroni / pymbxas

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Oct 02, 2025
- Updated GP model modularity · fe9a5d3d
  Fabrice Roncoroni authored Oct 02, 2025
  
  fe9a5d3d
Mar 28, 2025
- added init file to drivers · 819d6734
  Fabrice Roncoroni authored Mar 28, 2025
  
  819d6734
Mar 20, 2025
- mbxas made exec for command line · d9b2321e
  Fabrice Roncoroni authored Mar 19, 2025
  
  d9b2321e
- small tweaks to spectra classes, corrected README, update of MBXASplorer · 7f5cfc49
  Fabrice Roncoroni authored Mar 19, 2025
  
  7f5cfc49
Mar 10, 2025
- removed requirement numpy<2 · 90fde25e
  Fabrice Roncoroni authored Mar 10, 2025
  
  90fde25e
Mar 07, 2025
- average error tracked · f01480c1
  Fabrice Roncoroni authored Mar 06, 2025
  
  f01480c1
- added rseed to ensure compatibility · cd737718
  Fabrice Roncoroni authored Mar 06, 2025
  
  cd737718
Mar 06, 2025
- fixed small bugs in explorer, allows for random progession, updated metrics · c0e0e2fe
  Fabrice Roncoroni authored Mar 05, 2025
  
  c0e0e2fe
Feb 26, 2025
- updated explorer to v2 with sanity checks · 7606e0db
  Fabrice Roncoroni authored Feb 26, 2025
  
  7606e0db
Feb 24, 2025
- added zmatlike feature · a5647da5
  Fabrice Roncoroni authored Feb 24, 2025
  
  a5647da5
Feb 22, 2025
- reworked driver function so that PyMBXAS can be run from the command line · 3f9f67b2
  Fabrice Roncoroni authored Feb 21, 2025
  
  3f9f67b2
Feb 21, 2025
- added explore method to MBXASplorer to automatically train on a set of... · 8cc132b2
  Fabrice Roncoroni authored Feb 21, 2025
  8cc132b2
Feb 01, 2025
- cleaned up MBXAsplorer and small fixes in spectras · f1f99b77
  Fabrice Roncoroni authored Jan 31, 2025
  
  f1f99b77
Jan 24, 2025
- bumped to version 0.5.1 · 45f205fb
  Fabrice Roncoroni authored Jan 23, 2025
  
  45f205fb
- Merge branch 'logger' into 'main' · e90ca874
  Fabrice Roncoroni authored Jan 24, 2025
  e90ca874
- reworked logger to decouple DFT/MBXAS and allow to print to file · fad716a9
  Fabrice Roncoroni authored Jan 23, 2025
  
  fad716a9
Jan 23, 2025
- small changes in default values · ed1743d1
  Fabrice Roncoroni authored Jan 23, 2025
  
  ed1743d1
Jan 20, 2025
- small changes and updated README.md · aa886fc2
  Fabrice Roncoroni authored Jan 20, 2025
  
  aa886fc2
Jan 10, 2025
- now mbxasxplorer works with broadened spectra as well, removed random stuff, updated spectra class · 82d21b56
  Fabrice Roncoroni authored Jan 10, 2025
  
  82d21b56
Dec 04, 2024
- added citation and started working on broadened spectra · 6f0fe3de
  Fabrice Roncoroni authored Dec 04, 2024
  
  6f0fe3de
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