Commits · master · Alexander Kazakov / ase · GitLab

Dec 13, 2021
- Added fixing for atom bonds · f5e0b78f
  Alexander Kazakov authored Dec 13, 2021
  
  f5e0b78f
Nov 04, 2021
- internal_forces/internal_dipole_moment set · 034bd078
  Alexander Kazakov authored Nov 04, 2021
  
  034bd078
Nov 02, 2021
- internal_energy set · ad91ea54
  Alexander Kazakov authored Nov 02, 2021
  
  ad91ea54
Mar 15, 2021
- header is variable now, gaussian reader is started · 0074b962
  Alexander Kazakov authored Mar 15, 2021
  
  0074b962
Mar 05, 2021
- Merge branch 'abinit-test-socketio' into 'master' · d99ebb09
  Ask Hjorth Larsen authored Mar 05, 2021
  d99ebb09
- fix example · 76276c40
  Ask Hjorth Larsen authored Mar 05, 2021
  
  76276c40
- Merge branch 'master' into abinit-test-socketio · a55ba33b
  Ask Hjorth Larsen authored Mar 05, 2021
  
  a55ba33b
- remove comment · 2d300d8d
  Ask Hjorth Larsen authored Mar 05, 2021
  
  2d300d8d
- flakes · 2f507595
  Ask Hjorth Larsen authored Mar 05, 2021
  
  2f507595
- Merge branch 'no-more-distutils' into 'master' · 371e1434
  Ask Hjorth Larsen authored Mar 05, 2021
  371e1434
Mar 04, 2021
- grrr · fee39bef
  Ask Hjorth Larsen authored Mar 04, 2021
  
  fee39bef
- more mypy · 560ec3bf
  Ask Hjorth Larsen authored Mar 04, 2021
  
  560ec3bf
- try to appease mypy · f0910f83
  Ask Hjorth Larsen authored Mar 04, 2021
  
  f0910f83
- Merge branch 'pooja.bhat-master-patch-22111' into 'master' · 289005c2
  Ask Hjorth Larsen authored Mar 04, 2021
  289005c2
- remove old version check · 4348adab
  Ask Hjorth Larsen authored Mar 04, 2021
  
  4348adab
- ignore PendingDeprecationWarnings that occur in these older libraries · e937f56a
  Ask Hjorth Larsen authored Mar 04, 2021
  
  e937f56a
- remove version listings from docs except for Python 3.6 requirement. We... · b1ca6c39
  Ask Hjorth Larsen authored Mar 04, 2021
  b1ca6c39
- use tokenize_version and fix flakes · 3e1e26bc
  Ask Hjorth Larsen authored Mar 04, 2021
  
  3e1e26bc
- fix version check in trajectory · 5ba0c704
  Ask Hjorth Larsen authored Mar 04, 2021
  
  5ba0c704
- more accurate name · 4ac33f8b
  Ask Hjorth Larsen authored Mar 04, 2021
  
  4ac33f8b
- utility to compare versions now that LooseVersion is out · 19703573
  Ask Hjorth Larsen authored Mar 04, 2021
  
  19703573
- drop more version checks · 3ab78605
  Ask Hjorth Larsen authored Mar 04, 2021
  
  3ab78605
- update references to distutils in prose · 5e9e97c3
  Ask Hjorth Larsen authored Mar 04, 2021
  
  5e9e97c3
- update setup.py so we use setuptools not distutils · d4a33495
  Ask Hjorth Larsen authored Mar 04, 2021
  
  d4a33495
- no more version check · 149ef0ba
  Ask Hjorth Larsen authored Mar 04, 2021
  
  149ef0ba
- bump main dependency versions to Spring/Summer 2018, allowing us to get rid of version checks · 52fc29fb
  Ask Hjorth Larsen authored Mar 04, 2021
  
  52fc29fb
- remove self.version check which uses distutils. Distros (Ubuntu/Debian) seem... · 4360859b
  Ask Hjorth Larsen authored Mar 04, 2021
  4360859b
- remove outdated dependency check, which uses distutils.LooseVersion · 4a2c8553
  Ask Hjorth Larsen authored Mar 04, 2021
  
  4a2c8553
Mar 03, 2021
- changed fileObject to fd and used "with" · 7ec9213e
  Pooja Bhat authored Mar 03, 2021
  
  7ec9213e
- integration test of cell optimization with socketio · f028632d
  Ask Hjorth Larsen authored Mar 03, 2021
  
  f028632d
- the energies returned by SocketIOCalculator are surely force consistent, so... · b5203a59
  Ask Hjorth Larsen authored Mar 03, 2021
  b5203a59
- changed OPLSFF() to take fileObj as parameter instead of fileName (as in code) · c04f00ce
  Pooja Bhat authored Mar 03, 2021
  
  c04f00ce
Mar 01, 2021
- use generic pp path example · 7c236e16
  Ask Hjorth Larsen authored Mar 01, 2021
  
  7c236e16
- add SocketIO/Abinit example · 71ce2be3
  Ask Hjorth Larsen authored Mar 01, 2021
  
  71ce2be3
Feb 28, 2021
- Merge branch 'update-mailmap' into 'master' · daac1f4a
  Ask Hjorth Larsen authored Feb 28, 2021
  daac1f4a
Feb 26, 2021
- clean up and fix ordering · ffc46cb9
  Ask Hjorth Larsen authored Feb 26, 2021
  
  ffc46cb9
- mailmap: mysterious addman identified · 3eee3797
  Ask Hjorth Larsen authored Feb 26, 2021
  
  3eee3797
- explanatory comment in .mailmap · 720ffeda
  Ask Hjorth Larsen authored Feb 26, 2021
  
  720ffeda
- Merge branch 'parallel-gaussian-patch' into 'master' · 5c4361a7
  Ask Hjorth Larsen authored Feb 26, 2021
  5c4361a7
- Allow writing inputs on all ranks · 506afddf
  Sebastian Wellig authored Feb 26, 2021
  
  506afddf