Commits · master · Shinichiro Hamaji / ase · GitLab

Aug 09, 2021
- Merge branch 'abinit-genericfileio' into 'master' · 680320db
  Ask Hjorth Larsen authored Aug 09, 2021
  680320db
Aug 08, 2021
- proper information passing between template and profile. Also cleanup · 2cf3e915
  Ask Hjorth Larsen authored Aug 08, 2021
  
  2cf3e915
- flake · 800cf10f
  Ask Hjorth Larsen authored Aug 08, 2021
  
  800cf10f
Aug 07, 2021
- probably calculator-agnostic templates is more work than not. Write Espresso... · 4eaa950a
  Ask Hjorth Larsen authored Aug 08, 2021
  4eaa950a
- more cleanup · 8b290e3c
  Ask Hjorth Larsen authored Aug 07, 2021
  
  8b290e3c
- remove vestigial code and clean up · 34657971
  Ask Hjorth Larsen authored Aug 07, 2021
  
  34657971
- demand fewer keys · 87318d7a
  Ask Hjorth Larsen authored Aug 07, 2021
  
  87318d7a
- be less picky about inputs · 68b249f1
  Ask Hjorth Larsen authored Aug 07, 2021
  
  68b249f1
- cleanup and flakes · 129382c0
  Ask Hjorth Larsen authored Aug 07, 2021
  
  129382c0
- switch abinit to generic file io calculator (not pretty yet) · eb5a8faf
  Ask Hjorth Larsen authored Aug 07, 2021
  
  eb5a8faf
- avoid set() in test · 3bd0366d
  Ask Hjorth Larsen authored Aug 07, 2021
  
  3bd0366d
- clean up generic fileio calculator a bit · fc034c96
  Ask Hjorth Larsen authored Aug 07, 2021
  
  fc034c96
- no need for "files" file anymore; remove · 35effbe7
  Ask Hjorth Larsen authored Aug 07, 2021
  
  35effbe7
- towards generic file io with abinit · cb66306c
  Ask Hjorth Larsen authored Aug 07, 2021
  
  cb66306c
- remove old abinit restart mechanism · fa22875a
  Ask Hjorth Larsen authored Aug 07, 2021
  
  fa22875a
- remove support for abinit-8 legacy format · 3069d7ea
  Ask Hjorth Larsen authored Aug 07, 2021
  
  3069d7ea
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