Commits · master · TanemuraKiyoto / ase · GitLab

Sep 22, 2021
- trying to address issue with lint · 083e5231
  TanemuraKiyoto authored Sep 22, 2021
  
  083e5231
- forgot to import os · 8c87112b
  TanemuraKiyoto authored Sep 22, 2021
  
  8c87112b
- addressing some issues with lint · 99f98323
  TanemuraKiyoto authored Sep 22, 2021
  
  99f98323
Sep 12, 2021
- I'm sticking to GitHub after this · c38481c7
  TanemuraKiyoto authored Sep 11, 2021
  
  c38481c7
- hard coded command, try to test GitLab tests · 279ebb8c
  TanemuraKiyoto authored Sep 11, 2021
  
  279ebb8c
- changed error of missing env variable · 67e56647
  TanemuraKiyoto authored Sep 11, 2021
  
  67e56647
Sep 11, 2021
- changed error of missing env variable · fc1790cd
  TanemuraKiyoto authored Sep 11, 2021
  
  fc1790cd
Sep 09, 2021
- try another implementation of error message · 72e904e2
  TanemuraKiyoto authored Sep 09, 2021
  
  72e904e2
- added error message for env var ASE_QUICK · 69338608
  TanemuraKiyoto authored Sep 08, 2021
  
  69338608
- Fixed units to eV and angstroms · 2322ac27
  TanemuraKiyoto authored Sep 08, 2021
  
  2322ac27
Sep 08, 2021
- Added QUICK calculator · f0a6e0e4
  TanemuraKiyoto authored Sep 08, 2021
  
  f0a6e0e4
Sep 07, 2021
- Merge branch 'fix-pdb' into 'master' · b2bae2da
  Ask Hjorth Larsen authored Sep 07, 2021
  b2bae2da
- tests: Add pdb test for non-bulk systems · 0e9f4ed7
  Rohit Goswami authored Sep 07, 2021
  
  0e9f4ed7
- pdb: Do not error out for non-bulk systems · 48f9d997
  Rohit Goswami authored Sep 07, 2021
  48f9d997
Sep 04, 2021
- Merge branch 'aims-more-test' into 'master' · 037947bf
  Ask Hjorth Larsen authored Sep 04, 2021
  037947bf
- remove silly indexing hack · 5afbde48
  Ask Hjorth Larsen authored Sep 04, 2021
  
  5afbde48
- unittest of writing control file · d30996ed
  Ask Hjorth Larsen authored Sep 04, 2021
  
  d30996ed
Sep 01, 2021
- Merge branch 'coverage-include-calculators' into 'master' · 1d40a007
  Ask Hjorth Larsen authored Sep 01, 2021
  1d40a007
- Merge branch 'generic-aims' into 'master' · 9d39b2f8
  Ask Hjorth Larsen authored Sep 01, 2021
  9d39b2f8
- Merge branch 'master' into coverage-include-calculators · 6b01df0f
  Ask Hjorth Larsen authored Sep 01, 2021
  
  6b01df0f
- Merge branch 'master' into generic-aims · 0caea9bf
  Ask Hjorth Larsen authored Sep 01, 2021
  
  0caea9bf
Aug 29, 2021
- Merge branch 'master' into 'master' · f0d3b1db
  Ask Hjorth Larsen authored Aug 29, 2021
  f0d3b1db
Aug 28, 2021
- Merge branch 'add-plumed-calculator' into 'master' · c85daf5f
  Ask Hjorth Larsen authored Aug 28, 2021
  c85daf5f
Aug 27, 2021
- fixing sphinx error · 025268af
  Daniel Sucerquia Gaviria authored Aug 27, 2021
  
  025268af
- fixing sphinx error · 66a52d63
  Daniel Sucerquia Gaviria authored Aug 27, 2021
  
  66a52d63
- 3rd attempt to fix silly sphinx error · 57c3144f
  Ask Hjorth Larsen authored Aug 27, 2021
  
  57c3144f
- Try to appease sphinx again · 773e2c8c
  Ask Hjorth Larsen authored Aug 27, 2021
  
  773e2c8c
- Fix sphinx error · a981c230
  Ask Hjorth Larsen authored Aug 27, 2021
  
  a981c230
Aug 26, 2021
- correction · 21ffd854
  Daniel Sucerquia Gaviria authored Aug 26, 2021
  
  21ffd854
- ENH: restart function for plumed external to calculator · 583aa95d
  Daniel Sucerquia Gaviria authored Aug 26, 2021
  
  583aa95d
- DOC: documentation for plumed calculator · d30598e1
  Daniel Sucerquia Gaviria authored Aug 23, 2021
  
  d30598e1
Aug 25, 2021
- Merge branch 'master' into coverage-include-calculators · 65a5e786
  Ask Hjorth Larsen authored Aug 25, 2021
  
  65a5e786
Aug 24, 2021
- Merge branch 'generalize-filecache' into 'master' · af8fa9b7
  Ask Hjorth Larsen authored Aug 24, 2021
  af8fa9b7
- Move encoding into write methods · 56bcbf7a
  Robert Warmbier authored Aug 24, 2021
  
  56bcbf7a
- dump cache directly instead of fiddling with class · ee813fd5
  Robert Warmbier authored Aug 24, 2021
  
  ee813fd5
- minor adjustment · 5984d6de
  Robert Warmbier authored Aug 24, 2021
  
  5984d6de
- avoid globals · 1fcd5427
  Robert Warmbier authored Aug 24, 2021
  
  1fcd5427
- introduce DecodeError in filecache · b86e3cdd
  Robert Warmbier authored Aug 24, 2021
  
  b86e3cdd
- Sometimes the heading is "Standard orientation:" and neither 'Input... · d06fead6
  Alexander van Teijlingen authored Aug 24, 2021
  d06fead6
- better CacheLock · 6edd6d34
  Robert Warmbier authored Aug 24, 2021
  
  6edd6d34