Commits · 1.3.0 · Fabrice Roncoroni / mdinterface · GitLab

Jul 17, 2025
- bump to v1.3, reworked README, fixed some errors in installation, draw your topology · 5e0fa529
  Fabrice Roncoroni authored Jul 17, 2025
  
  View commits for tag 1.3.0 1.3.0
  
  5e0fa529
Jun 30, 2025
- Merge branch 'traj' into 'main' · 9e11bd32
  Fabrice Roncoroni authored Jun 30, 2025
  9e11bd32
- cleaned up wrong import, updated Dang reference, fixed libarvo that would crash some installation · e7fdc7ff
  Fabrice Roncoroni authored Jun 30, 2025
  
  e7fdc7ff
May 30, 2025
- added trajectory reading utility · 42fdb39a
  Fabrice Roncoroni authored May 30, 2025
  
  42fdb39a
- database update · ca259c78
  Fabrice Roncoroni authored May 30, 2025
  
  ca259c78
Apr 23, 2025
- added hydroxide, fixed error in examples, README type · a51d37fd
  Fabrice Roncoroni authored Apr 22, 2025
  
  a51d37fd
Apr 21, 2025
- small fixes and numpy 2 compat · ed823bc6
  Fabrice Roncoroni authored Apr 21, 2025
  
  ed823bc6
Mar 28, 2025
- now with logo · 82680610
  Fabrice Roncoroni authored Mar 28, 2025
  
  View commits for tag 1.2.0 1.2.0
  
  82680610
- version 1.2: updated examples, changed requirements and made everything prettier · eda67f52
  Fabrice Roncoroni authored Mar 28, 2025
  
  eda67f52
Feb 07, 2025
- updated polymer work · 9ce5cd57
  Fabrice Roncoroni authored Feb 06, 2025
  
  9ce5cd57
Feb 04, 2025
- reworked external libraries, added ligpargen parameters generation · 08f7ae0e
  Fabrice Roncoroni authored Feb 03, 2025
  
  08f7ae0e
Feb 01, 2025
- reworked to enable re-reading polymers after the MD run. Small fixes. Added ligpargen functionality · 69412413
  Fabrice Roncoroni authored Jan 31, 2025
  
  69412413
Jan 18, 2025
- Merge branch 'database' into 'main' · f5f1955b
  Fabrice Roncoroni authored Jan 18, 2025
  f5f1955b
- reworked database to make futureproof · b4948503
  Fabrice Roncoroni authored Jan 17, 2025
  
  b4948503
Jan 14, 2025
- bumped to ver 1.1.0 · 00338679
  Fabrice Roncoroni authored Jan 14, 2025
  
  View commits for tag 1.1.0 1.1.0
  
  00338679
- Merge branch 'cmodel_init' into 'main' · b420d270
  Fabrice Roncoroni authored Jan 14, 2025
  b420d270
- Added concentration profiles from CM to build box · a940e00e
  Fabrice Roncoroni authored Jan 14, 2025
  
  a940e00e
- added metal111 · e12f2a57
  Fabrice Roncoroni authored Jan 13, 2025
  
  e12f2a57
Jan 10, 2025
- added init · fa44b1a0
  Fabrice Roncoroni authored Jan 10, 2025
  
  fa44b1a0
Dec 16, 2024
- added man · 0e08a7c8
  Fabrice Roncoroni authored Dec 16, 2024
  
  0e08a7c8
- changed ex and added dep · 86bdde46
  Fabrice Roncoroni authored Dec 16, 2024
  
  86bdde46
- added readme · 3bf98968
  Fabrice Roncoroni authored Dec 16, 2024
  
  3bf98968
- updated · 75986c60
  Fabrice Roncoroni authored Dec 16, 2024
  
  75986c60
- Add LICENSE · 74a629a4
  Fabrice Roncoroni authored Dec 16, 2024
  
  74a629a4
- begin refactoring to mdinterface · f0d34aa0
  Fabrice Roncoroni authored Dec 16, 2024
  
  f0d34aa0
Nov 21, 2024
- fixed creation of boxes, updated topology, efficient graph building, added database · 7fb4cf98
  Fabrice Roncoroni authored Nov 21, 2024
  
  7fb4cf98
Oct 29, 2024
- added possibility to automatically fix interactions · 4314a745
  Fabrice Roncoroni authored Oct 29, 2024
  
  4314a745
Oct 28, 2024
- refactored types to condense long datafiles · d4fc64e4
  Fabrice Roncoroni authored Oct 28, 2024
  
  d4fc64e4
- updated code to read LAMMPS data file to make specie · 663eda4e
  Fabrice Roncoroni authored Oct 28, 2024
  
  663eda4e
Oct 25, 2024
- updated code to work with more complicated molecules and read data file to make a Specie · 317caad9
  Fabrice Roncoroni authored Oct 25, 2024
  
  317caad9
Sep 30, 2024
- refactored and added examples · 23c5938f
  Fabrice Roncoroni authored Sep 30, 2024
  
  23c5938f
- initial commit · 8b006d0e
  Fabrice Roncoroni authored Sep 30, 2024
  
  8b006d0e
- Initial commit · f56a5276
  Fabrice Roncoroni authored Sep 30, 2024
  
  f56a5276