Commits · master · Chris Davies / ase · GitLab

Jun 03, 2024
- Merge branch 'fix-pyformat' into 'master' · ebe82cfb
  Yuji Ikeda authored Jun 03, 2024
  ebe82cfb
- Fix to show full results without truncation · 5bfab5b6
  Sajid Ali authored Sep 14, 2021 and Yuji Ikeda committed Jun 03, 2024
  
  5bfab5b6
Jun 01, 2024
- Merge branch 'fix-castep-reader-test' into 'master' · 43646342
  Ask Hjorth Larsen authored Jun 01, 2024
  43646342
- Refactor `while True` to for loop · 2434808b
  Yuji Ikeda authored Jun 01, 2024
  
  2434808b
- Modify to not rely on `fd.tell` · 19867a0d
  Yuji Ikeda authored Jun 01, 2024
  
  19867a0d
- Fix end-of-file checking · 9b04321d
  Yuji Ikeda authored Jun 01, 2024
  9b04321d
- Remove `Error` catching · 2a487c39
  Yuji Ikeda authored Jun 01, 2024
  
  2a487c39
- Remove outdated comment · 0405e51e
  Yuji Ikeda authored Jun 01, 2024
  
  0405e51e
May 31, 2024
- Merge branch 'update-read-castep-castep' into 'master' · 9339a4d7
  Ask Hjorth Larsen authored May 31, 2024
  9339a4d7
- Merge branch 'ase-3.23.1b1' into 'master' · 2fd11cd9
  Ask Hjorth Larsen authored May 31, 2024
  2fd11cd9
- Merge branch 'AndrewRosen-master-patch-15052' into 'master' · 01de0730
  Andrew Rosen authored May 31, 2024
  01de0730
- bump version number to 3.23.1b1 · ba9f036d
  Ask Hjorth Larsen authored May 31, 2024
  
  ba9f036d
- Add `flask` hyperlink to README · ab77323a
  Andrew Rosen authored May 31, 2024
  
  ab77323a
- Merge branch 'ase-3.23.0' into 'master' · 437fa5b8
  Ask Hjorth Larsen authored May 31, 2024
  437fa5b8
- pypi refuses to accept license classifier; attempt to fix it. · 73cecb28
  Ask Hjorth Larsen authored May 31, 2024
  
  73cecb28
- ASE version 3.23.0 · f90db423
  Ask Hjorth Larsen authored May 31, 2024
  
  f90db423
- Test `read_castep_castep` for MD images · ad9f667b
  Yuji Ikeda authored May 31, 2024
  
  ad9f667b
- Modify to raise `ParseError` rather than warning · 43496ffa
  Yuji Ikeda authored May 31, 2024
  
  43496ffa
- Refactor `_castep_find_last_record` · fb443adb
  Yuji Ikeda authored May 31, 2024
  fb443adb
- only assume things if we are __main__ · ba63e65d
  Ask Hjorth Larsen authored May 31, 2024
  
  ba63e65d
- be sure not to crash calculator listing · 3f4379b0
  Ask Hjorth Larsen authored May 31, 2024
  
  3f4379b0
- fix bad toml · 462afbd8
  Ask Hjorth Larsen authored May 31, 2024
  
  462afbd8
- fix paths and branching, and use python3 -m build to build source package · a7fb0db5
  Ask Hjorth Larsen authored May 31, 2024
  
  a7fb0db5
- update newrelease script to also patch the version number in pyproject.toml · 8ac57e6e
  Ask Hjorth Larsen authored May 31, 2024
  
  8ac57e6e
- Merge branch 'update-parallel-info' into 'master' · 7a23d263
  Ask Hjorth Larsen authored May 31, 2024
  7a23d263
- remove parallel_info from calculator subclasses · d374f860
  Ask Hjorth Larsen authored May 31, 2024
  
  d374f860
- remove patching of parallel stuff in test suite · 989b3470
  Ask Hjorth Larsen authored May 31, 2024
  
  989b3470
- remove test of parallel_info · 455fb760
  Ask Hjorth Larsen authored May 31, 2024
  
  455fb760
- remove parallel_info keyword and associated code · 190e0274
  Ask Hjorth Larsen authored May 31, 2024
  
  190e0274
- Merge branch 'update-ase-info-listing' into 'master' · 53f56afd
  Ask Hjorth Larsen authored May 31, 2024
  53f56afd
- Merge branch 'update-config-docs' into 'master' · 428991c3
  Ask Hjorth Larsen authored May 31, 2024
  428991c3
- Merge branch 'read-castep-castep' into 'master' · 4f5c61c4
  Ask Hjorth Larsen authored May 31, 2024
  4f5c61c4
- Merge branch 'bandgap-helper' into 'master' · 47c7fece
  Ask Hjorth Larsen authored May 31, 2024
  47c7fece
- reorder so most essential information comes first · 701a4f27
  Ask Hjorth Larsen authored May 31, 2024
  
  701a4f27
- add explanatory comment · 57783295
  Ask Hjorth Larsen authored May 31, 2024
  
  57783295
- update espresso documentation to some extent · 56fa62db
  Ask Hjorth Larsen authored May 31, 2024
  
  56fa62db
- update orca documentation · fb9e1ac0
  Ask Hjorth Larsen authored May 31, 2024
  
  fb9e1ac0
- delete trailing whitespace · 6fbe673d
  Ask Hjorth Larsen authored May 31, 2024
  
  6fbe673d
- Merge branch 'fix-extxyz-for-mix' into 'master' · e9d39908
  Yuji Ikeda authored May 31, 2024
  e9d39908
- remove documentation for calculator keywords since it is outdated. The most... · d281e775
  Ask Hjorth Larsen authored May 31, 2024
  d281e775