Commits · master · Michael Lamparski / ase · GitLab

Aug 06, 2021
- Merge branch 'generic-fileio-simplify' into 'master' · 15123dea
  Ask Hjorth Larsen authored Aug 06, 2021
  15123dea
- refrain from logging whether we have force-consistent energies because current... · ac33ed87
  Ask Hjorth Larsen authored Aug 06, 2021
  ac33ed87
- fix obvious error · 826dbb86
  Ask Hjorth Larsen authored Aug 06, 2021
  
  826dbb86
- move get_potential_energy() to output property mixin · 2da7e7c2
  Ask Hjorth Larsen authored Aug 06, 2021
  
  2da7e7c2
- extract essential functionality to BaseCalculator class. Leave other stuff... · 5732e1d8
  Ask Hjorth Larsen authored Aug 06, 2021
  5732e1d8
- Merge branch 'generic-fileio-simplify' into 'master' · 545ac45b
  Ask Hjorth Larsen authored Aug 06, 2021
  545ac45b
- correct property for directory · cd302f70
  Ask Hjorth Larsen authored Aug 06, 2021
  
  cd302f70
- generic file io: inherit output getter interface using ABC · 9101a701
  Ask Hjorth Larsen authored Aug 06, 2021
  9101a701
- Depend on Calculator not FileIOCalculator. That way we are more generic. · 87a9fbd0
  Ask Hjorth Larsen authored Aug 06, 2021
  87a9fbd0
Aug 05, 2021
- Merge branch 'cherrypick-datadriven' into 'master' · cc9b1346
  Ask Hjorth Larsen authored Aug 05, 2021
  cc9b1346
- warn about deprecated things · 86e7ffb4
  Ask Hjorth Larsen authored Aug 05, 2021
  
  86e7ffb4
- flake · 3490cbc2
  Ask Hjorth Larsen authored Aug 05, 2021
  
  3490cbc2
- flakes · 55a9fc6f
  Ask Hjorth Larsen authored Aug 05, 2021
  
  55a9fc6f
- clean up · 2a6c4a1e
  Ask Hjorth Larsen authored Aug 05, 2021
  
  2a6c4a1e
- move version parsing to Profile · d2271ebe
  Ask Hjorth Larsen authored Aug 05, 2021
  
  d2271ebe
- fix flakes and clean up · 3c1b0afd
  Ask Hjorth Larsen authored Aug 05, 2021
  
  3c1b0afd
- consolidate espresso calculators into one GenericFileIOCalculator · 3cc19ee1
  Ask Hjorth Larsen authored Aug 05, 2021
  
  3cc19ee1
- hack Espresso socketio until it works · 8e291b35
  Ask Hjorth Larsen authored Aug 05, 2021
  
  8e291b35
- reasonable default for espresso profile · 18fcc289
  Ask Hjorth Larsen authored Aug 05, 2021
  
  18fcc289
- towards changing espresso to GenericFileIOCalculator · 0a0bbf12
  Ask Hjorth Larsen authored Aug 05, 2021
  
  0a0bbf12
- fix .results property: Superclass wants to set it to {} · ef65154a
  Ask Hjorth Larsen authored Aug 05, 2021
  
  ef65154a
Aug 04, 2021
- Merge branch 'cleanup-fluff' into 'master' · c4b63eb5
  Ask Hjorth Larsen authored Aug 04, 2021
  c4b63eb5
- Merge branch 'fix-fixscaled' into 'master' · 92540c74
  Ask Hjorth Larsen authored Aug 04, 2021
  92540c74
- rename test module to fixscaled, fix test · e0accf57
  Ask Hjorth Larsen authored Aug 04, 2021
  
  e0accf57
- fix varnames · bfc0c39c
  Ask Hjorth Larsen authored Aug 04, 2021
  
  bfc0c39c
- fix misc. methods on FixScaled and add tests · 6f3ec777
  Ask Hjorth Larsen authored Aug 04, 2021
  
  6f3ec777
- Merge branch 'vectorize-fixcartesian' into 'master' · acc50674
  Ask Hjorth Larsen authored Aug 04, 2021
  acc50674
Aug 03, 2021
- remove FixConstraintSingle as there are no more subclasses · a19afb3d
  Ask Hjorth Larsen authored Aug 04, 2021
  
  a19afb3d
- flake · 61f00864
  Ask Hjorth Larsen authored Aug 04, 2021
  
  61f00864
- fix attribute name · 602b3326
  Ask Hjorth Larsen authored Aug 04, 2021
  
  602b3326
- fix bad attribute · a4b47b93
  Ask Hjorth Larsen authored Aug 04, 2021
  
  a4b47b93
- fix negative indices and make FixScaled an IndexedConstraint · e11e7e2f
  Ask Hjorth Larsen authored Aug 03, 2021
  
  e11e7e2f
- comments and nitpick · bf7c8235
  Ask Hjorth Larsen authored Aug 03, 2021
  
  bf7c8235
- rename to _normalize() · 4ceb54aa
  Ask Hjorth Larsen authored Aug 03, 2021
  
  4ceb54aa
- check that ndof is consistent with mask info · 2cd9346b
  Ask Hjorth Larsen authored Aug 03, 2021
  
  2cd9346b
- make sure we test constraining multiple atoms · 9b69cf76
  Ask Hjorth Larsen authored Aug 03, 2021
  
  9b69cf76
- vectorize FixCartesian · c3bed535
  Ask Hjorth Larsen authored Aug 03, 2021
  
  c3bed535
- test also get_removed_dof() · 5d6d64f5
  Ask Hjorth Larsen authored Aug 03, 2021
  
  5d6d64f5
- add test of FixCartesian · 7e1d9470
  Ask Hjorth Larsen authored Aug 03, 2021
  
  7e1d9470
- Merge branch 'cp2k-fix-warnings' into 'master' · 8d822dc0
  Ask Hjorth Larsen authored Aug 03, 2021
  8d822dc0