Commits · master · ase / ase · GitLab

Dec 11, 2025
- Merge branch 'minus-gradient-fix' into 'master' · 1d88c344
  Ask Hjorth Larsen authored Dec 11, 2025
  1d88c344
- changelog · a1471d09
  Ask Hjorth Larsen authored Dec 11, 2025
  
  a1471d09
Dec 10, 2025
- weed out "minus_gradient" · 43899609
  Ask Hjorth Larsen authored Dec 10, 2025
  
  43899609
- gradient sign fixes · c0441964
  Ask Hjorth Larsen authored Oct 14, 2025
  
  c0441964
- use gradient instead of minus gradient (for logging/convergence we only use the norm) · 5c290e0f
  Ask Hjorth Larsen authored Oct 14, 2025
  
  5c290e0f
- attempt to use correct sign everywhere · ee31f135
  Ask Hjorth Larsen authored Oct 14, 2025
  
  ee31f135
- implement get_gradient() again this time actually with the correct sign · e4183aa3
  Ask Hjorth Larsen authored Oct 14, 2025
  
  e4183aa3
- mass-rename get_gradient() to honest get_minus_gradient() · d4ce3f09
  Ask Hjorth Larsen authored Oct 14, 2025
  
  d4ce3f09
- Merge branch 'openandclose-trajectory' into 'master' · abc2c1a1
  Ask Hjorth Larsen authored Dec 10, 2025
  abc2c1a1
- fix bad variable name · adf93b3e
  Ask Hjorth Larsen authored Dec 10, 2025
  
  adf93b3e
- Merge branch 'optimizer-docs' into 'master' · 31e7164a
  Ask Hjorth Larsen authored Dec 10, 2025
  31e7164a
- Merge branch 'master' into openandclose-trajectory · 790c1daa
  Ask Hjorth Larsen authored Dec 10, 2025
  
  790c1daa
- safe IO · fb814859
  Ask Hjorth Larsen authored Dec 10, 2025
  
  fb814859
- do not hardcode mpi world in minimahopping · aaba7211
  Ask Hjorth Larsen authored Dec 10, 2025
  
  aaba7211
- release note · b1966c7f
  Ask Hjorth Larsen authored Dec 10, 2025
  
  b1966c7f
- Spinx warning: Underline too short · dca46878
  Adam Jackson authored Dec 10, 2025
  
  dca46878
Dec 09, 2025
- Add docs entries for missing optimizers · d418fd29
  Adam Jackson authored Dec 09, 2025
  d418fd29
Dec 08, 2025
- Merge branch 'fix-parallel-bug' into 'master' · 83a843b3
  Ask Hjorth Larsen authored Dec 08, 2025
  83a843b3
Dec 06, 2025
- fix possible MPI deadlock in MD · 9b4c18a7
  Ask Hjorth Larsen authored Dec 04, 2025
  
  9b4c18a7
Dec 04, 2025
- Merge branch 'fix-lint-kpoints' into 'master' · d3e2e352
  Yuji Ikeda authored Dec 04, 2025
  d3e2e352
- Fix annotations · c9721475
  Yuji Ikeda authored Dec 04, 2025
  
  c9721475
Nov 28, 2025
- Merge branch 'gpaw-comm-fix' into 'master' · 1d958722
  Ask Hjorth Larsen authored Nov 28, 2025
  1d958722
Nov 27, 2025
- Merge branch 'follow-up-3847' into 'master' · 0f0c043a
  Yuji Ikeda authored Nov 27, 2025
  0f0c043a
- Update `changelog.d` · a478af00
  Yuji Ikeda authored Nov 27, 2025
  
  a478af00
- Add `test_types` · e244ce92
  Yuji Ikeda authored Nov 27, 2025
  
  e244ce92
- Rename variable · 25ce3db5
  Yuji Ikeda authored Nov 27, 2025
  
  25ce3db5
- Fix mypy error · ea8456b7
  Yuji Ikeda authored Nov 27, 2025
  
  ea8456b7
- Merge branch 'master' into 'master' · 4960d84e
  Yuji Ikeda authored Nov 27, 2025
  4960d84e
- Allow store/write numeric atom `type` when read/write LAMMPS data/dump file · e78e8be5
  Thang authored Nov 27, 2025 and Yuji Ikeda committed Nov 27, 2025
  
  e78e8be5
- return the actual GPAW world (in preparation for disallowing uncontrolled... · 82d62368
  Ask Hjorth Larsen authored Nov 26, 2025
  82d62368
Nov 26, 2025
- Merge branch 'typos' into 'master' · 7ca1532d
  Adam Jackson authored Nov 26, 2025
  7ca1532d
- One last typo · 3f015924
  Markus Pedersen authored Nov 25, 2025 and Adam Jackson committed Nov 26, 2025
  
  3f015924
- Merge branch 'more-pyproject' into 'master' · bec94ede
  Ask Hjorth Larsen authored Nov 26, 2025
  bec94ede
Nov 25, 2025
- move things around mostly for mypy reasons · f9733333
  Ask Hjorth Larsen authored Nov 25, 2025
  
  f9733333
- Use a helper class to wrap the logfile, implementing (much more easily than... · a2ce50a8
  Ask Hjorth Larsen authored Nov 25, 2025
  a2ce50a8
- open and close trajectory on the fly instead of keeping it open. Surprisingly... · e70a5056
  Ask Hjorth Larsen authored Nov 25, 2025
  e70a5056
- towards opening and closing trajectories on the fly instead of keeping them persistently open · 3e8934f9
  Ask Hjorth Larsen authored Nov 25, 2025
  
  3e8934f9
- Merge branch 'fixing-typos' into 'master' · 901f4b0b
  Ask Hjorth Larsen authored Nov 25, 2025
  901f4b0b
- Typos fixed in doc-strings · 2b2c7569
  Markus Pedersen authored Nov 25, 2025
  
  2b2c7569
- we no longer need flake8 for lint. Also coverage is unrelated to lint · 3df2a37e
  Ask Hjorth Larsen authored Nov 25, 2025
  
  3df2a37e