Commits · master · nzhan1 / ase · GitLab

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
- better CacheLock · 6edd6d34
  Robert Warmbier authored Aug 24, 2021
  
  6edd6d34
- fix test_filecache parametrization · e6dba8a3
  Robert Warmbier authored Aug 24, 2021
  
  e6dba8a3
- remove backend none to get rid of lint error. will see · 4465d668
  Robert Warmbier authored Aug 24, 2021
  
  4465d668
Aug 23, 2021
- Fixed ulm filelock · 138269bb
  Robert Warmbier authored Aug 23, 2021
  
  138269bb
- expand filecache test · eba150f3
  Robert Warmbier authored Aug 23, 2021
  
  eba150f3
- Merge branch 'master' into generalize-filecache · 8a9fa8c4
  Robert Warmbier authored Aug 23, 2021
  
  8a9fa8c4
- added numpy array test case for filecache · ec0c4557
  Robert Warmbier authored Aug 23, 2021
  
  ec0c4557
- simplify filecache using more backend functions · 222643e9
  Robert Warmbier authored Aug 23, 2021
  
  222643e9
Aug 18, 2021
- Close ULM-reader after use · 866c079d
  Jens Jørgen Mortensen authored Aug 18, 2021
  
  866c079d
- TYPO · 849245c6
  Jens Jørgen Mortensen authored Aug 18, 2021
  
  849245c6
- hack to make it work. does not respect locking though. · 8679d253
  Robert Warmbier authored Aug 18, 2021
  
  8679d253
Aug 13, 2021
- First try of ulm cache. not quite working yet · 1b9bfacf
  Robert Warmbier authored Aug 13, 2021
  
  1b9bfacf
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