Commits · 3.25.0 · faculty shakal / ase · GitLab

Apr 11, 2025
- ASE version 3.25.0 · f958ae3a
  Ask Hjorth Larsen authored Apr 11, 2025
  
  View commits for tag 3.25.0 3.25.0
  
  f958ae3a
- remove extraneous space · cc60d695
  Ask Hjorth Larsen authored Apr 11, 2025
  
  cc60d695
- Merge branch 'tersoff_calculator' into 'master' · 20401e25
  Adam Jackson authored Apr 11, 2025
  20401e25
- ENH: Built-in Tersoff Calculator Implementation · 23f1a956
  Stefan Bringuier authored Apr 11, 2025 and Adam Jackson committed Apr 11, 2025
  23f1a956
Apr 10, 2025
- Merge branch 'ase-npt_triangular' into 'master' · 7f876a37
  Ask Hjorth Larsen authored Apr 10, 2025
  7f876a37
- Merge branch 'iocontext-del' into 'master' · 8737cf1c
  Ask Hjorth Larsen authored Apr 10, 2025
  8737cf1c
- changelog entry for npt irun() fix · 3e180ae7
  Ask Hjorth Larsen authored Apr 10, 2025
  
  3e180ae7
- Merge branch 'gui-atoms-wrap' into 'master' · f42ef270
  Ask Hjorth Larsen authored Apr 10, 2025
  f42ef270
- Merge branch 'fix-npt-irun' into 'master' · 0fbc033c
  Ask Hjorth Larsen authored Apr 10, 2025
  0fbc033c
- changelog entry · 66a2d6bb
  Ask Hjorth Larsen authored Apr 10, 2025
  
  66a2d6bb
- add test of atoms wrapping in gui · 4a8a6ce1
  Ask Hjorth Larsen authored Apr 10, 2025
  
  4a8a6ce1
- Merge branch 'master' into 'master' · f88e96e2
  Ask Hjorth Larsen authored Apr 10, 2025
  f88e96e2
- Add wrap function to gui · a9fea423
  Carlos Bornes authored Apr 10, 2025 and Ask Hjorth Larsen committed Apr 10, 2025
  
  a9fea423
- release note for !3570 · a2a487ce
  Ask Hjorth Larsen authored Apr 10, 2025
  
  a2a487ce
- Merge branch 'optimizer_enhancements' into 'master' · d949875c
  Ask Hjorth Larsen authored Apr 10, 2025
  d949875c
- `Optimizer` Enhancements · ceb30e31
  Seán Kavanagh authored Apr 10, 2025 and Ask Hjorth Larsen committed Apr 10, 2025
  
  ceb30e31
- changelog · a89e42ed
  Ask Hjorth Larsen authored Apr 10, 2025
  
  a89e42ed
- Merge branch 'npt_triangular' into 'master' · 4ab7783c
  Ask Hjorth Larsen authored Apr 10, 2025
  4ab7783c
- make npt to work with both upper and lower triangular matrices · d8ad3b06
  Alin Marin Elena authored Apr 10, 2025 and Ask Hjorth Larsen committed Apr 10, 2025
  
  d8ad3b06
- Merge branch 'changelog-big-update' into 'master' · 2bd35b8a
  Ask Hjorth Larsen authored Apr 10, 2025
  2bd35b8a
- weed out duplicates with existing changelog entries · 0b109658
  Ask Hjorth Larsen authored Apr 10, 2025
  
  0b109658
- add changelog entries for most changes · 9cd2c8e0
  Ask Hjorth Larsen authored Apr 10, 2025
  
  9cd2c8e0
Apr 09, 2025
- Merge branch 'property-atom-lammps-dump' into 'master' · 7e13b12d
  Yuji Ikeda authored Apr 09, 2025
  7e13b12d
Apr 08, 2025
- Merge branch 'master' into 'master' · 87fd6995
  Ask Hjorth Larsen authored Apr 08, 2025
  87fd6995
- convert cell to upper triangular form · ab852f4f
  Thang authored Apr 08, 2025 and Ask Hjorth Larsen committed Apr 08, 2025
  
  ab852f4f
Apr 07, 2025
- Merge branch 'fix-1646' into 'master' · bf8ae008
  Ask Hjorth Larsen authored Apr 07, 2025
  bf8ae008
- Add `ase.neighborlist` to `test_doctests.py` · 65f902a0
  Yuji Ikeda authored Apr 07, 2025
  
  65f902a0
- Merge branch 'correct_rng_for_contour_exploration' into 'master' · 08ee38b3
  Ask Hjorth Larsen authored Apr 07, 2025
  08ee38b3
- Merge branch 'ase-ecosystem-vre-language' into 'master' · 5c587fc3
  Yuji Ikeda authored Apr 07, 2025
  5c587fc3
- ASE ecosystem: add vre language · d54a5a68
  Ivan Kondov authored Apr 07, 2025 and Yuji Ikeda committed Apr 07, 2025
  
  d54a5a68
- Switch to rng.normal · 6d2cde75
  Michael Waters authored Apr 07, 2025
  
  6d2cde75
Apr 06, 2025
- Merge branch 'fix-1455' into 'master' · 4929b8c2
  Yuji Ikeda authored Apr 06, 2025
  4929b8c2
Apr 05, 2025
- Add `test_md_stepwise` · 7ec7066d
  Yuji Ikeda authored Apr 05, 2025
  
  7ec7066d
Apr 04, 2025
- Fix example in `neighbor_list` · 3316ccba
  Yuji Ikeda authored Apr 03, 2025
  
  3316ccba
- Merge branch 'new-plotting-variables' into 'master' · 6fb1fd69
  Ask Hjorth Larsen authored Apr 04, 2025
  6fb1fd69
Apr 03, 2025
- Merge branch 'read_output_ORCA' into 'master' · 768e98f3
  Adam Jackson authored Apr 03, 2025
  768e98f3
- Support parsing of ORCA log file with `ase.io.read` (closes #1512 ) · 2e0fce50
  Svenja Janke authored Apr 03, 2025 and Adam Jackson committed Apr 03, 2025
  
  2e0fce50
Mar 31, 2025
- Merge branch 'finish-asemldb-mr' into 'master' · ae6f1e33
  Ask Hjorth Larsen authored Mar 31, 2025
  ae6f1e33
- ruff · 4a5e1f69
  Ask Hjorth Larsen authored Mar 31, 2025
  
  4a5e1f69
- do not represent this as an ioformat, because it is the job of ase-db-backends... · 24934132
  Ask Hjorth Larsen authored Mar 31, 2025
  24934132