Commits · 3.23.0 · sarip udin / ase · GitLab

May 31, 2024
- pypi refuses to accept license classifier; attempt to fix it. · 73cecb28
  Ask Hjorth Larsen authored May 31, 2024
  
  View commits for tag 3.23.0 3.23.0
  
  73cecb28
- ASE version 3.23.0 · f90db423
  Ask Hjorth Larsen authored May 31, 2024
  
  f90db423
- 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
- update command for listing calculators · 106d2264
  Ask Hjorth Larsen authored May 31, 2024
  
  106d2264
- update info listing test · 4e7b828f
  Ask Hjorth Larsen authored May 31, 2024
  
  4e7b828f
- fix dummy command used as a fake viewer · 446210bb
  Ask Hjorth Larsen authored May 31, 2024
  
  446210bb
- update command-line completion · 39dda4bc
  Ask Hjorth Larsen authored May 31, 2024
  
  39dda4bc
- more clear help string · 2d721d7d
  Ask Hjorth Larsen authored May 31, 2024
  
  2d721d7d
- include information on configpath in information listing and avoid duplicate information · 26bc0a59
  Ask Hjorth Larsen authored May 31, 2024
  
  26bc0a59
- Update and clean up "ase info" command. · 5d5ded55
  Ask Hjorth Larsen authored May 31, 2024
  5d5ded55
- remove old autodetect module · 72273c0d
  Ask Hjorth Larsen authored May 31, 2024
  
  72273c0d
- Merge branch 'AndrewRosen-master-patch-45094' into 'master' · 97a6094e
  Andrew Rosen authored May 31, 2024
  97a6094e
- Merge branch 'AndrewRosen-master-patch-89740' into 'master' · caf260cc
  Andrew Rosen authored May 31, 2024
  caf260cc
- Fix `OnetepProfile` docstring · e50ea8b1
  Andrew Rosen authored May 31, 2024
  
  e50ea8b1
- Update dependencies in README · a602accb
  Andrew Rosen authored May 31, 2024
  
  a602accb
- Merge branch 'mineral-test-data' into 'master' · 91479b95
  Andrew Rosen authored May 31, 2024
  91479b95
- Mineral test data · 6c9aee5b
  Thorbjørn Skovhus authored May 31, 2024 and Andrew Rosen committed May 31, 2024
  
  6c9aee5b
May 30, 2024
- new section on calculator configuration · bba7b5b5
  Ask Hjorth Larsen authored May 30, 2024
  
  bba7b5b5
- Fix `extxyz.py` for `LinearCombinationCalculator` · 6cb0ec9c
  Yuji Ikeda authored May 25, 2024
  6cb0ec9c
May 29, 2024
- Merge branch 'fix-docs-build' into 'master' · 079b7fb4
  Ask Hjorth Larsen authored May 29, 2024
  079b7fb4