Commits · master · Dirtyworker / ase · GitLab

Apr 10, 2024
- Revert "Merge branch 'gaussian-dipole' into 'master'" · 513fdb0f
  Andrew Rosen authored Apr 09, 2024
  513fdb0f
- Merge branch 'gaussian-dipole' into 'master' · a1061f38
  Andrew Rosen authored Apr 10, 2024
  a1061f38
- Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out` · a2357eaa
  Yuji Ikeda authored Apr 10, 2024 and Andrew Rosen committed Apr 10, 2024
  
  a2357eaa
Apr 05, 2024
- Merge branch 'fix-netcdf-pytest-warning' into 'master' · 0ca67f36
  Ask Hjorth Larsen authored Apr 05, 2024
  0ca67f36
- nwchem: have a version check which is actually a test (easier debugging) · e23c325f
  Ask Hjorth Larsen authored Apr 05, 2024
  
  e23c325f
- flakes · bcf984e3
  Ask Hjorth Larsen authored Apr 05, 2024
  
  bcf984e3
- consistent variable name · 35f0adba
  Ask Hjorth Larsen authored Apr 05, 2024
  
  35f0adba
- can probably not get dftd3 version · f7763396
  Ask Hjorth Larsen authored Apr 05, 2024
  
  f7763396
- fix dftd3 factory · 1aafc85c
  Ask Hjorth Larsen authored Apr 05, 2024
  
  1aafc85c
- fix openmx data path, stdout location, species · 5857568b
  Ask Hjorth Larsen authored Apr 04, 2024
  
  5857568b
- Merge branch 'siesta-dos' into 'master' · d33f2ff6
  Andrew Rosen authored Apr 05, 2024
  d33f2ff6
- Make `Siesta` work with `DOS` · 3a96c0b6
  Yuji Ikeda authored Apr 05, 2024 and Andrew Rosen committed Apr 05, 2024
  
  3a96c0b6
- Merge branch 'qe_bin' into 'master' · 4426a944
  Andrew Rosen authored Apr 05, 2024
  4426a944
- Additional binary keys for espresso · 48d9b5a8
  Tom Demeyere authored Apr 05, 2024 and Andrew Rosen committed Apr 05, 2024
  
  48d9b5a8
- Merge branch 'optimizer-restart' into 'master' · a6057452
  Andrew Rosen authored Apr 05, 2024
  a6057452
- Unit test for Optimizer restart functionality · a0af292a
  Tara Maria Boland authored Apr 05, 2024 and Andrew Rosen committed Apr 05, 2024
  
  a0af292a
Apr 04, 2024
- get openmx data path correctly · ca8f4ffc
  Ask Hjorth Larsen authored Apr 04, 2024
  
  ca8f4ffc
- fix octopus version listing · c60df153
  Ask Hjorth Larsen authored Apr 04, 2024
  
  c60df153
- fix version number listing · 5f827350
  Ask Hjorth Larsen authored Apr 04, 2024
  
  5f827350
- more type fixes as numbers are now floats not string · 6b8b8d73
  Ask Hjorth Larsen authored Apr 04, 2024
  
  6b8b8d73
- fix dftd3 link · 9bd4bac2
  Ask Hjorth Larsen authored Apr 04, 2024
  
  9bd4bac2
- update test to reflect change in type · 3c78dc8a
  Ask Hjorth Larsen authored Apr 04, 2024
  
  3c78dc8a
- Merge remote-tracking branch 'origin/master' into fix-netcdf-pytest-warning · 5575384c
  Ask Hjorth Larsen authored Apr 04, 2024
  
  5575384c
- Merge branch 'dftbplus-ParserVersion' into 'master' · 6b260b0c
  Ask Hjorth Larsen authored Apr 04, 2024
  6b260b0c
- BUG: Set the correct ParserVersion in DFTB+ · 53ff0230
  Jinzhe Zeng authored Apr 04, 2024 and Ask Hjorth Larsen committed Apr 04, 2024
  
  53ff0230
- fix handling of warning for newer pytest · 73c26988
  Ask Hjorth Larsen authored Apr 04, 2024
  
  73c26988
Apr 03, 2024
- Merge branch 'old-shell-profile-fix' into 'master' · 23127002
  Ask Hjorth Larsen authored Apr 03, 2024
  23127002
- Merge branch 'python-3.12' into 'master' · 74c9ccc9
  Ask Hjorth Larsen authored Apr 03, 2024
  74c9ccc9
- Merge branch 'gaussian-fix' into 'master' · f0658ac8
  Ask Hjorth Larsen authored Apr 03, 2024
  f0658ac8
Mar 31, 2024
- Fix to check a default command for `Gaussian` · 7eb3901f
  Yuji Ikeda authored Mar 31, 2024
  
  7eb3901f
- Remove `prefix` from `OldShellProfile` · 0900b5d2
  Yuji Ikeda authored Mar 31, 2024
  0900b5d2
- Add `_legacy_default_command` and `fileio_rules` · b427d58e
  Yuji Ikeda authored Mar 31, 2024
  
  b427d58e
Mar 30, 2024
- Replace `ast.Num` with `ast.Constant` · 28b0ade3
  Yuji Ikeda authored Mar 30, 2024
  28b0ade3
- Fix bitwise inversion not applying on Python bool · b51a9d82
  Yuji Ikeda authored Mar 30, 2024
  b51a9d82
- Remove trailing spaces · 77258efd
  Yuji Ikeda authored Mar 30, 2024
  
  77258efd
Mar 21, 2024
- Merge branch 'extxyz_calc_prefix' into 'master' · 28a0a1f1
  Ask Hjorth Larsen authored Mar 21, 2024
  28a0a1f1
- flakes in test/fio/test_extxyz.py · 9028e066
  Noam Bernstein authored Mar 21, 2024
  
  9028e066
Mar 07, 2024
- Merge branch 'db-select-boolean' into 'master' · 2838969f
  Ask Hjorth Larsen authored Mar 07, 2024
  2838969f
- Merge branch 'Siesta_BSC' into 'master' · e3f18e50
  Ask Hjorth Larsen authored Mar 07, 2024
  e3f18e50
- Merge branch 'Samuel-Frost-master-patch-12136' into 'master' · e7ac3151
  Ask Hjorth Larsen authored Mar 07, 2024
  e7ac3151