Commits · master · Joseph W. Abbott / ase · GitLab

Jan 24, 2024
- Merge branch 'fk_fix_docstring_docs' into 'master' · 5fc10ac7
  Andrew Rosen authored Jan 24, 2024
  5fc10ac7
- DOC: fix reference to Numpy docstring styleguide · 4d1c85de
  Florian Knoop authored Jan 24, 2024 and Andrew Rosen committed Jan 24, 2024
  
  4d1c85de
Jan 22, 2024
- Merge branch 'remove-deprecated-siesta-command' into 'master' · 29830b23
  Ask Hjorth Larsen authored Jan 22, 2024
  29830b23
- flakes · a3cc7b15
  Ask Hjorth Larsen authored Jan 22, 2024
  
  a3cc7b15
- siesta calculate() actually only calls super now, so let us not override it in the first place · ffb4b2bc
  Ask Hjorth Larsen authored Jan 22, 2024
  
  ffb4b2bc
- remove commented code · 56ba4741
  Ask Hjorth Larsen authored Jan 22, 2024
  
  56ba4741
- remove long-deprecated SIESTA_COMMAND variable · e24bcd86
  Ask Hjorth Larsen authored Jan 22, 2024
  
  e24bcd86
Jan 20, 2024
- Merge branch 'espresso_qnum' into 'master' · dc2f557f
  Andrew Rosen authored Jan 20, 2024
  dc2f557f
- Add q-point num to the espresso-ph out · 950da99f
  Tom Demeyere authored Jan 20, 2024 and Andrew Rosen committed Jan 20, 2024
  
  950da99f
- Merge branch 'kimpy-wrapper' into 'master' · a865620c
  Ask Hjorth Larsen authored Jan 20, 2024
  a865620c
- fix some kimpy imports · 5eca2efb
  Ask Hjorth Larsen authored Jan 20, 2024
  
  5eca2efb
- fix circular import · a7dd241e
  Ask Hjorth Larsen authored Jan 20, 2024
  
  a7dd241e
- remove more modules from list of allowed toplevel imports, as I think we do not need these · a641cf90
  Ask Hjorth Larsen authored Jan 20, 2024
  
  a641cf90
- no longer allow toplevel kimpy import · 395aad6a
  Ask Hjorth Larsen authored Jan 20, 2024
  
  395aad6a
- slightly nicer explanation of why we perform these funny manoeuvres · ad0b9d01
  Ask Hjorth Larsen authored Jan 20, 2024
  
  ad0b9d01
- wrap kimpy in such a way that we do not need to import it at module level · a74d5b14
  Ask Hjorth Larsen authored Jan 20, 2024
  
  a74d5b14
Jan 18, 2024
- Merge branch 'refactor-fix-cartesian' into 'master' · 080b2651
  Ask Hjorth Larsen authored Jan 18, 2024
  080b2651
- Update `releasenotes.rst` · 6c2ed00d
  Yuji Ikeda authored Dec 26, 2023
  
  6c2ed00d
- Refactor `make_xyz_constraints` · c8178f9d
  Yuji Ikeda authored Jan 12, 2024
  
  c8178f9d
- Fix `Siesta` calculator · 114175a1
  Yuji Ikeda authored Jan 12, 2024
  114175a1
- Refactor `write_aims` · 9fa522f5
  Yuji Ikeda authored Dec 26, 2023
  
  9fa522f5
- Fix `write_espresso_in` · 9605f759
  Yuji Ikeda authored Dec 25, 2023
  9605f759
- Fix `write_castep_cell` · b5f503e1
  Yuji Ikeda authored Dec 25, 2023
  b5f503e1
- Fix `write_xyz` · ba80d73c
  Yuji Ikeda authored Dec 25, 2023
  ba80d73c
- Fix `write_aims` · ac61a76e
  Yuji Ikeda authored Nov 01, 2023
  ac61a76e
- Modify default `mask` to be boolean · 8dd1fc61
  Yuji Ikeda authored Dec 25, 2023
  
  8dd1fc61
- Add docstring · 72947656
  Yuji Ikeda authored Nov 01, 2023
  
  72947656
- Refactor `FixScaled` · cb9f9eba
  Yuji Ikeda authored Nov 01, 2023
  cb9f9eba
- Refactor `FixCartesian` · d45e022d
  Yuji Ikeda authored Nov 01, 2023
  d45e022d
- Add more signatures to `FixConstraint` · ecd82eea
  Yuji Ikeda authored Nov 01, 2023
  
  ecd82eea
- Annotate · a5dc9389
  Yuji Ikeda authored Nov 01, 2023
  
  a5dc9389
- Merge branch 'correct-crystal-name' into 'master' · e414d0e4
  Ask Hjorth Larsen authored Jan 18, 2024
  e414d0e4
- correct human-readable name of CRYSTAL code · 5cdbe688
  Ask Hjorth Larsen authored Jan 15, 2024
  
  5cdbe688
- Merge branch 'matplotlib-version-updates' into 'master' · ec78507f
  Ask Hjorth Larsen authored Jan 18, 2024
  ec78507f
- Merge branch 'extxyz-fixes' into 'master' · 2b1652b4
  Ask Hjorth Larsen authored Jan 18, 2024
  2b1652b4
- flakes · 2b6af0a5
  Ask Hjorth Larsen authored Jan 18, 2024
  
  2b6af0a5
- fix surprising usage of masked arrays. Would erroneously call .filled() on a list or other thing · 9a87e2ea
  Ask Hjorth Larsen authored Jan 18, 2024
  
  9a87e2ea
- another simplification due to always having matplotlib · 4eecfb6b
  Ask Hjorth Larsen authored Jan 18, 2024
  
  4eecfb6b
- simplify as we always have matplotlib · a63a47c2
  Ask Hjorth Larsen authored Jan 18, 2024
  
  a63a47c2
- matplotlib is mandatory now, remove try/except import stuff · b829cbe6
  Ask Hjorth Larsen authored Jan 18, 2024
  
  b829cbe6