Commits · main · Fabrice Roncoroni / mdinterface · GitLab

Oct 15, 2025
- Merge branch 'refactor-setup' into 'main' · cea00769
  Fabrice Roncoroni authored Oct 14, 2025
  View commits for tag 1.4.0 1.4.0
  
  cea00769
- Fix fairchem dependency issue and bump to v1.4.0 · c8f9ce6e
  Fabrice Roncoroni authored Oct 14, 2025
  c8f9ce6e
- Modernize package installation and configuration · 6af36f25
  Fabrice Roncoroni authored Oct 14, 2025
  6af36f25
- Merge branch 'improve_doc' into 'main' · d062ca41
  Fabrice Roncoroni authored Oct 14, 2025
  d062ca41
- Add nsolvent parameter for precise solvent molecule control · 905d64f3
  Fabrice Roncoroni authored Oct 14, 2025
  905d64f3
Oct 14, 2025
- Add comprehensive type hints and enhanced error handling · 91ba20f1
  Fabrice Roncoroni authored Oct 14, 2025
  91ba20f1
- Improve make_solvent_box functionality and refactor coefficient writing · de2ba382
  Fabrice Roncoroni authored Oct 14, 2025
  de2ba382
- added opls-aa parameters for Cl- · b313fa7c
  Fabrice Roncoroni authored Oct 14, 2025
  
  b313fa7c
- changes in how to build a polymer, now should work with co-polymers · 2593e3d0
  Fabrice Roncoroni authored Oct 13, 2025
  
  2593e3d0
Oct 09, 2025
- Update mdinterface with improvements and bug fixes · 0acd6b8c
  Fabrice Roncoroni authored Oct 09, 2025
  0acd6b8c
Oct 07, 2025
- working on docking · 845640d5
  Fabrice Roncoroni authored Oct 07, 2025
  
  845640d5
- Merge branch 'ring-detection' into 'main' · 213390fb
  Fabrice Roncoroni authored Oct 06, 2025
  213390fb
- updated how building polymers work. Example will follow. · 132270fe
  Fabrice Roncoroni authored Oct 06, 2025
  
  132270fe
Oct 03, 2025
- Fixed ending with other elements than F · 6976a6b4
  Fabrice Roncoroni authored Oct 02, 2025
  
  6976a6b4
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