Commits · master · Pascal Thibaudeau / ase · GitLab

Mar 24, 2021
- Merge branch 'master' of https://gitlab.com/ase/ase · 7c1d2515
  Pascal Thibaudeau authored Mar 24, 2021
  
  7c1d2515
Mar 23, 2021
- Merge branch 'cp2k-restart-reader' into 'master' · 4d5a73cb
  Ask Hjorth Larsen authored Mar 23, 2021
  4d5a73cb
- restructured into smaller functions · 64d40401
  Patrick Melix authored Mar 23, 2021
  
  64d40401
Mar 22, 2021
- Merge branch 'outcar_symbol_parsing' into 'master' · 45c8591c
  Ask Hjorth Larsen authored Mar 22, 2021
  45c8591c
- fix a few return signatures · bcbf1513
  Alexander Tygesen authored Mar 22, 2021
  
  bcbf1513
- test individual parsers are separate instances, and fix return typing signature · ec4bfe44
  Alexander Tygesen authored Mar 22, 2021
  
  ec4bfe44
- Parsers are created upon request, no need to have reset() · d0d07bd7
  Alexander Tygesen authored Mar 22, 2021
  
  d0d07bd7
Mar 20, 2021
- fix 'not in' for linter · 2aa9a63e
  Alexander Tygesen authored Mar 20, 2021
  
  2aa9a63e
- Add made-up error potcar: line, test ParseError raising · a33d67ef
  Alexander Tygesen authored Mar 20, 2021
  
  a33d67ef
- Add a non-PBE potcar header case · 7a57d46b
  Alexander Tygesen authored Mar 20, 2021
  
  7a57d46b
- more robust parsing of POTCAR: lines, account for H_AE case · 8cfa1e05
  Alexander Tygesen authored Mar 20, 2021
  
  8cfa1e05
Mar 19, 2021
- Merge branch 'fix-gaussian-docs' into 'master' · ce2b3fce
  Ask Hjorth Larsen authored Mar 19, 2021
  ce2b3fce
- DOC: Fix typo in read_gaussian_in docstring · ebb93191
  Laura Murgatroyd authored Mar 19, 2021
  ebb93191
- remove unused import · b68a76bd
  Alexander Tygesen authored Mar 19, 2021
  
  b68a76bd
- Make OUTCAR parse symbols from the POTCAR: line, see issue #881 · e1bcee69
  Alexander Tygesen authored Mar 19, 2021
  
  e1bcee69
Mar 18, 2021
- Merge branch 'bump-pytest-xdist-version' into 'master' · 5e85d35a
  Ask Hjorth Larsen authored Mar 18, 2021
  5e85d35a
- specify xdist==1.30.0 since older versions can crash the pipeline for some test failures · 8d130a39
  Ask Hjorth Larsen authored Mar 18, 2021
  
  8d130a39
- Merge branch 'master' into cp2k-restart-reader · b3017f89
  Patrick Melix authored Mar 18, 2021
  
  b3017f89
- Merge branch 'ioformat-parse-and-lammpsdump-fixes' into 'master' · f23197c8
  Ask Hjorth Larsen authored Mar 18, 2021
  f23197c8
- Remove wild print and add comments · d3142bef
  Ask Hjorth Larsen authored Mar 18, 2021
  
  d3142bef
- use DOTALL for magic regex matching · 7d683cd0
  Ask Hjorth Larsen authored Mar 18, 2021
  
  7d683cd0
Mar 17, 2021
- Merge branch 'set-failing-test-to-xfail' into 'master' · bb72a1ae
  Ask Hjorth Larsen authored Mar 17, 2021
  bb72a1ae
- temporarily disable test · 8f271afa
  Ask Hjorth Larsen authored Mar 17, 2021
  
  8f271afa
- Merge branch 'delete-ancient-gaussian-remnants' into 'master' · 39f481d6
  Ask Hjorth Larsen authored Mar 17, 2021
  39f481d6
- Merge branch 'Update-Siesta-documentation-for-new-raman-interface2' into 'master' · 44da6ba3
  Ask Hjorth Larsen authored Mar 17, 2021
  44da6ba3
- add to list of removed features · f5f1c62e
  Ask Hjorth Larsen authored Mar 17, 2021
  
  f5f1c62e
- first attempt at test · c9232f7f
  Patrick Melix authored Mar 17, 2021
  
  c9232f7f
- added suggestions · 8fac8290
  Patrick Melix authored Mar 17, 2021
  
  8fac8290
- Updating PyNAO Raman documentation · 99f21c4e
  marc barbry authored Mar 17, 2021
  
  99f21c4e
Mar 16, 2021
- Merge branch 'read-gaussian-input' into 'master' · 85da8031
  Ask Hjorth Larsen authored Mar 16, 2021
  85da8031
Mar 15, 2021
- DOC: Fit formatting in read_gaussian_in doc string · 5de433e4
  Laura Murgatroyd authored Mar 15, 2021
  
  5de433e4
- delete ancient undocumented unused untested module · ffe3d5a3
  Ask Hjorth Larsen authored Mar 15, 2021
  
  ffe3d5a3
- DOC: Fix docs formatting for read_gaussian_in and gaussian calc · 1a9bc5cb
  Laura Murgatroyd authored Mar 15, 2021
  
  1a9bc5cb
- MAINT: Restructure write_gaussian_in to set arguments explicitly · ce38ed0c
  Laura Murgatroyd authored Mar 15, 2021
  ce38ed0c
- fix type info · 360339f6
  Ask Hjorth Larsen authored Mar 15, 2021
  
  360339f6
- flakes · fb65c9f7
  Ask Hjorth Larsen authored Mar 15, 2021
  
  fb65c9f7
- Add parse_atoms() and parse_images() methods on IOFormat objects. It's high... · 4a9cba1a
  Ask Hjorth Larsen authored Mar 15, 2021
  4a9cba1a
- add test for parsing a lammps text dump · 093fc48c
  Ask Hjorth Larsen authored Mar 15, 2021
  
  093fc48c
Mar 14, 2021
- fix magic pattern for recognizing lammps text dump files. Allow IOFormats to... · 2e5e8bb6
  Ask Hjorth Larsen authored Mar 14, 2021
  2e5e8bb6
Mar 13, 2021
- TST: Add test for regex used in read_gaussian_in · 8ddad2d6
  Laura Murgatroyd authored Mar 13, 2021
  
  8ddad2d6