Commits · master · steinmig / ase · GitLab

Jan 07, 2025
- Merge branch 'bussi_parallel' into 'master' · ba7c9fb0
  Yuji Ikeda authored Jan 07, 2025
  ba7c9fb0
Jan 06, 2025
- Merge branch 'deprecate-lazy' into 'master' · ab4eb783
  Ask Hjorth Larsen authored Jan 06, 2025
  ab4eb783
- Merge branch 'delete-broken-nomad-scripts' into 'master' · f1598654
  Ask Hjorth Larsen authored Jan 06, 2025
  f1598654
- Merge branch 'assertionerror-cleanup' into 'master' · c04b1dd6
  Ask Hjorth Larsen authored Jan 06, 2025
  c04b1dd6
- Merge branch 'nosehooverchain' into 'master' · 28473f81
  Ask Hjorth Larsen authored Jan 06, 2025
  28473f81
- Forgot to update comment. · 4e59e956
  Jakob Schiøtz authored Jan 06, 2025
  
  4e59e956
- Rename num_atoms to num_atoms_global. · 1de6332d
  Jakob Schiøtz authored Jan 06, 2025
  
  1de6332d
Jan 04, 2025
- Forgot to remove communicator argument from docstring. · e433bdff
  Jakob Schiøtz authored Jan 05, 2025
  
  e433bdff
- Remove unused import. · 2e9688a2
  Jakob Schiøtz authored Jan 04, 2025
  
  2e9688a2
- Rely on default communicator in Bussi dynamics. · 4eb8396e
  Jakob Schiøtz authored Jan 04, 2025
  
  4eb8396e
- Fix Nose-Hoover test (add missing argument to thermostat). · 98171488
  Jakob Schiøtz authored Jan 04, 2025
  
  98171488
- Transfer number of atoms explictily to NH thermostat. · cbe2d30f
  Jakob Schiøtz authored Jan 04, 2025
  
  cbe2d30f
- Performance: Don't define functions inside loops. · 33707566
  Jakob Schiøtz authored Jan 04, 2025
  33707566
- Fix punctuation in docstrings. · 14f45490
  Jakob Schiøtz authored Jan 04, 2025
  
  14f45490
Jan 03, 2025
- Update reference to Bussi et al. · daab4612
  Jakob Schiøtz authored Jan 03, 2025
  
  daab4612
- Make Bussi dynamics work in parallel. · 48f3a902
  Jakob Schiøtz authored Jan 03, 2025
  
  48f3a902
Jan 02, 2025
- Merge branch 'md_docs' into 'master' · 26fdf992
  Ask Hjorth Larsen authored Jan 02, 2025
  26fdf992
- Merge branch 'master' into md_docs · 824dec7e
  Ask Hjorth Larsen authored Jan 02, 2025
  
  824dec7e
- Update documentation of Molecular Dynamics · 63fc8b52
  Jakob Schiøtz authored Jan 02, 2025
  
  63fc8b52
- Fix RST formatting in docstring. · 35ec3aaa
  Jakob Schiøtz authored Jan 02, 2025
  
  35ec3aaa
- Merge branch 'issue1541' into 'master' · 1a295fb7
  Jens Jørgen Mortensen authored Jan 02, 2025
  1a295fb7
Dec 31, 2024
- deprecate lazymethod and lazyproperty · 52438dd3
  Ask Hjorth Larsen authored Dec 31, 2024
  
  52438dd3
- switch to cached_property in multiple locations · a63b1f42
  Ask Hjorth Larsen authored Dec 31, 2024
  
  a63b1f42
- start using cached_property instead of lazyproperty · f41a2489
  Ask Hjorth Larsen authored Dec 31, 2024
  
  f41a2489
Dec 30, 2024
- remove functionality related to the no-longer-existing nomad upload/download commands · 2e2cbebd
  Ask Hjorth Larsen authored Dec 30, 2024
  
  2e2cbebd
- remove also the nomad download command · 37451f17
  Ask Hjorth Larsen authored Dec 30, 2024
  
  37451f17
- remove nomad upload command which no longer works · 1bde9386
  Ask Hjorth Larsen authored Dec 30, 2024
  
  1bde9386
Dec 29, 2024
- more assertion cleanup · 1de20f8f
  Ask Hjorth Larsen authored Dec 30, 2024
  
  1de20f8f
- fix also assertion usage in disabled legacy test · ac4d1a52
  Ask Hjorth Larsen authored Dec 30, 2024
  
  ac4d1a52
- catch RuntimeError now that we changed those checks so they raise RuntimeError · 070a2799
  Ask Hjorth Larsen authored Dec 30, 2024
  
  070a2799
- clean up assertions · 1b484d1e
  Ask Hjorth Larsen authored Dec 30, 2024
  
  1b484d1e
- update error message pattern in test · 94745069
  Ask Hjorth Larsen authored Dec 30, 2024
  
  94745069
- avoid using assertion errors for conditions that are not internal · e8f0f13a
  Ask Hjorth Larsen authored Sep 04, 2024
  
  e8f0f13a
- fix another assertion. The tolerances are not the same as before but that is... · e6266eb6
  Ask Hjorth Larsen authored Sep 03, 2024
  e6266eb6
- avoid strange construct involving AssertionError and raise a proper error · 2e08e1ed
  Ask Hjorth Larsen authored Sep 03, 2024
  
  2e08e1ed
- Merge branch 'trapz-again' into 'master' · ab661e79
  Ask Hjorth Larsen authored Dec 29, 2024
  ab661e79
- update deprecated np.trapz() calls to scipy.integrate.trapezoid() · b4051fc2
  Ask Hjorth Larsen authored Dec 29, 2024
  
  b4051fc2
- Merge branch 'patch_3' into 'master' · 75b2890f
  Ask Hjorth Larsen authored Dec 29, 2024
  75b2890f
- Merge branch 'patch-1' into 'master' · 71d06fb4
  Ask Hjorth Larsen authored Dec 29, 2024
  71d06fb4
- Merge branch 'attempt-fix-type-error' into 'master' · 7ebc69c1
  Ask Hjorth Larsen authored Dec 29, 2024
  7ebc69c1