Commits · master · Yantao Xia / ase · GitLab

Oct 18, 2022
- Merge branch 'db_module_typo' into 'master' · 24bc12b6
  Ask Hjorth Larsen authored Oct 18, 2022
  24bc12b6
Oct 11, 2022
- MAINT: Typo in DB documentation · 659def8b
  Alexander Tygesen authored Oct 11, 2022
  
  659def8b
Oct 10, 2022
- Merge branch 'orca-energy-fix' into 'master' · 0acea80b
  Ask Hjorth Larsen authored Oct 10, 2022
  0acea80b
Oct 05, 2022
- Merge branch 'new-Flask-fix' into 'master' · be8e0eda
  Ask Hjorth Larsen authored Oct 05, 2022
  be8e0eda
Oct 01, 2022
- Merge branch 'genericfileio-fix-socketio' into 'master' · 3f3550a6
  Ask Hjorth Larsen authored Oct 01, 2022
  3f3550a6
- Merge branch 'fix-more-flakes' into 'master' · d4f1e29a
  Ask Hjorth Larsen authored Oct 01, 2022
  d4f1e29a
- flakes · 2f886df3
  Ask Hjorth Larsen authored Oct 01, 2022
  
  2f886df3
- xfail the socketio integration test for now · 3d528e7b
  Ask Hjorth Larsen authored Oct 01, 2022
  
  3d528e7b
- integration test of espresso version parsing. Fix bug where the calculator... · 6cf59abf
  Ask Hjorth Larsen authored Oct 01, 2022
  6cf59abf
- test parsing of unusual espresso version number (as in debian stable). ... · e575baa0
  Ask Hjorth Larsen authored Oct 01, 2022
  e575baa0
- Merge branch 'master' into genericfileio-fix-socketio · b713d81e
  Ask Hjorth Larsen authored Oct 01, 2022
  
  b713d81e
Sep 30, 2022
- Merge branch 'update_logo_FHIaims' into 'master' · 548209bb
  Ask Hjorth Larsen authored Sep 30, 2022
  548209bb
- DOC: Update FHI-aims logo · e06edd2b
  Sebastian Kokott authored Sep 30, 2022
  
  e06edd2b
Sep 26, 2022
- Fix too long line · 40cafafc
  Jakob Schiøtz authored Sep 26, 2022
  
  40cafafc
- Remove git conflict marker · c25bee34
  Jens Jørgen Mortensen authored Sep 26, 2022
  
  c25bee34
- Fix test suite to work with newer versions of Flask (2.2.2) · f71c8d6e
  Jakob Schiøtz authored Sep 26, 2022
  
  f71c8d6e
Sep 23, 2022
- Merge branch 'master' into orca-energy-fix · e4a60f26
  Patrick Melix authored Sep 23, 2022
  
  e4a60f26
Sep 22, 2022
- Merge branch 'add_aims_polarization' into 'master' · 0e88eea7
  Ask Hjorth Larsen authored Sep 22, 2022
  0e88eea7
- add polarization to fhi-aims results · a4aa600a
  Prakriti Kayastha authored Sep 22, 2022 and Ask Hjorth Larsen committed Sep 22, 2022
  
  a4aa600a
Sep 21, 2022
- Merge branch 'povray-display-gamma-fix' into 'master' · 125b00be
  Ask Hjorth Larsen authored Sep 21, 2022
  125b00be
- use Display_Gamma=2.2 as suggested by mjwaters in !2767 description · 94f8dc63
  Ask Hjorth Larsen authored Sep 21, 2022
  
  94f8dc63
Sep 20, 2022
- Merge branch 'mjwaters-master-patch-44699' into 'master' · c51a4e3d
  Ask Hjorth Larsen authored Sep 20, 2022
  c51a4e3d
- Merge branch 'filecache-comm' into 'master' · 5ba97d29
  Ask Hjorth Larsen authored Sep 20, 2022
  5ba97d29
- flake · 9adedfcf
  Ask Hjorth Larsen authored Sep 20, 2022
  
  9adedfcf
- more work on communicators in filecache. This should "work", in the same... · 24fb6767
  Ask Hjorth Larsen authored Sep 20, 2022
  24fb6767
- work on adding general (non-world) comm awareness to filecache. · e8565324
  Ask Hjorth Larsen authored Sep 20, 2022
  
  e8565324
Sep 19, 2022
- Merge branch 'remove-old-cli' into 'master' · 8929a45a
  Ask Hjorth Larsen authored Sep 19, 2022
  8929a45a
- flake · 130a89a2
  Ask Hjorth Larsen authored Sep 19, 2022
  
  130a89a2
- remove old cli wrappers (ase-gui etc.). We use "ase gui" now. · c7c948dc
  Ask Hjorth Larsen authored Sep 19, 2022
  
  c7c948dc
Sep 17, 2022
- Merge branch 'fix_stress_calculation' into 'master' · 428e8d7c
  Ask Hjorth Larsen authored Sep 17, 2022
  428e8d7c
Sep 15, 2022
- Explicitly set the gamma curve. · 43a0b2e2
  Michael Waters authored Sep 15, 2022
  
  43a0b2e2
Sep 11, 2022
- Merge branch 'climb-fix-internals' into 'master' · 374eefca
  Ask Hjorth Larsen authored Sep 11, 2022
  374eefca
- DEV: add optimizer for transition state search and optimization along reaction coordinates · 69f8498c
  jamsler authored Sep 11, 2022 and Ask Hjorth Larsen committed Sep 11, 2022
  
  69f8498c
Sep 08, 2022
- fix stress calculation · a0c0fcda
  corochann authored Sep 08, 2022
  
  a0c0fcda
Sep 04, 2022
- Merge branch 'fk_add_dielectric_tensor' into 'master' · c4f6362b
  Ask Hjorth Larsen authored Sep 04, 2022
  c4f6362b
- add dielectric tensor and Born effective charges to results · d2870be6
  Florian Knoop authored Sep 04, 2022 and Ask Hjorth Larsen committed Sep 04, 2022
  
  d2870be6
Sep 02, 2022
- Merge branch 'mopac-22' into 'master' · c7e726d1
  Adam Jackson authored Sep 02, 2022
  c7e726d1
Sep 01, 2022
- Release notes update: MOPAC 22 · bf63b196
  Adam Jackson authored Sep 01, 2022
  
  bf63b196
Aug 30, 2022
- Merge branch 'neb-raise-ode12-fix' into 'master' · 5b35c8e7
  Ask Hjorth Larsen authored Aug 30, 2022
  5b35c8e7
- MOPAC test: tidy up imports, use trajectory context · 28afac7f
  Adam Jackson authored Aug 30, 2022
  28afac7f