Commits · master · zc62 / ase · GitLab

Aug 11, 2021
- Merge branch 'template-cleanup' into 'master' · 41f4ec35
  Ask Hjorth Larsen authored Aug 11, 2021
  41f4ec35
Aug 10, 2021
- flake · e0f58e55
  Ask Hjorth Larsen authored Aug 11, 2021
  
  e0f58e55
- declare abstract execute() on template. Put directory as first arg, like in other functions · ea96b9c0
  Ask Hjorth Larsen authored Aug 10, 2021
  
  ea96b9c0
- declare free_energy on abinit · 495a875d
  Ask Hjorth Larsen authored Aug 10, 2021
  
  495a875d
- move espresso template to espresso module · 9ec61127
  Ask Hjorth Larsen authored Aug 10, 2021
  
  9ec61127
- Merge branch 'more-free-energy' into 'master' · 7331f367
  Ask Hjorth Larsen authored Aug 10, 2021
  7331f367
- declare free_energy on gulp and harmonic · ad105125
  Ask Hjorth Larsen authored Aug 10, 2021
  
  ad105125
- Merge remote-tracking branch 'origin/master' into more-free-energy · 3c19da58
  Ask Hjorth Larsen authored Aug 10, 2021
  
  3c19da58
- add free_energy to nwchem, espresso, aims · 60aa9952
  Ask Hjorth Larsen authored Aug 10, 2021
  
  60aa9952
- include free_energy in siesta · 846f2188
  Ask Hjorth Larsen authored Aug 10, 2021
  
  846f2188
- Merge branch 'fix-forceconsistent' into 'master' · 1c0fb43a
  Ask Hjorth Larsen authored Aug 10, 2021
  1c0fb43a
- list free_energy as implemeted property · 3a04b2aa
  Ask Hjorth Larsen authored Aug 10, 2021
  
  3a04b2aa
- Merge branch 'generic-octopus' into 'master' · 0e91ca48
  Ask Hjorth Larsen authored Aug 10, 2021
  0e91ca48
- fix version() and flakes · 18fe86f9
  Ask Hjorth Larsen authored Aug 10, 2021
  
  18fe86f9
- free_energy property for kim, lammpslib, and lammpsrun · e016e725
  Ask Hjorth Larsen authored Aug 10, 2021
  
  e016e725
- fix problem where dftd3 calculator modifies class variables! · 34238b9b
  Ask Hjorth Larsen authored Aug 10, 2021
  
  34238b9b
- free energy property for nwchem · 67b2f4ba
  Ask Hjorth Larsen authored Aug 10, 2021
  
  67b2f4ba
- be uncompromising wrt. properties and names · bf38c19a
  Ask Hjorth Larsen authored Aug 10, 2021
  
  bf38c19a
- Merge branch 'remove-unused-class' into 'master' · 27add341
  Ask Hjorth Larsen authored Aug 10, 2021
  27add341
- the preferred way to implement a calculator is to inherit abstract classes. ... · 306470bd
  Ask Hjorth Larsen authored Aug 10, 2021
  306470bd
- Convert generator, returned from zip, to list · 1f764874
  Jens Jørgen Mortensen authored Aug 10, 2021
  
  1f764874
- Merge branch 'fix-phonons-eq' into 'master' · 4b2426b1
  Ask Hjorth Larsen authored Aug 10, 2021
  4b2426b1
- Merge branch 'shinh-master-patch-85028' into 'master' · 664d7bcd
  Ask Hjorth Larsen authored Aug 10, 2021
  664d7bcd
- Fix typo in the doc of ase.build.bulk · 1474975a
  Shinichiro Hamaji authored Aug 10, 2021
  
  1474975a
Aug 09, 2021
- generic octopus · ab66c236
  Ask Hjorth Larsen authored Aug 10, 2021
  
  ab66c236
- refactor phonon tests a bit · f00c95ad
  Michael Lamparski authored Aug 09, 2021
  
  f00c95ad
- Merge branch 'abinit-genericfileio' into 'master' · 680320db
  Ask Hjorth Larsen authored Aug 09, 2021
  680320db
- Fix CI issues · a080c989
  Michael Lamparski authored Aug 08, 2021
  a080c989
- smaller supercell for faster test · dbf32c35
  Michael Lamparski authored Aug 08, 2021
  
  dbf32c35
Aug 08, 2021
- fix inconsistency in phonons eq cache · a517488e
  Michael Lamparski authored Aug 08, 2021
  
  a517488e
- 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