Commits · master · Otto Kohulák / ase · GitLab

Nov 18, 2020
- Merge branch 'fix-dftb-related-io' into 'master' · 6a71e2b2
  Ask Hjorth Larsen authored Nov 18, 2020
  6a71e2b2
- DOC: describe which (sub)formats are implemented · 82ad86de
  Maxime Van den Bossche authored Nov 18, 2020
  
  82ad86de
- TST: add test for ase.io.dftb.write_dftb() · 59d42316
  Maxime Van den Bossche authored Nov 18, 2020
  
  59d42316
- ENH: re-introduce write_dftb as alias to write_gen · 1ae59a23
  Maxime Van den Bossche authored Nov 18, 2020
  
  1ae59a23
- Merge branch 'close-correctly-yet-more-files' into 'master' · 95d51a7e
  Ask Hjorth Larsen authored Nov 18, 2020
  95d51a7e
Nov 17, 2020
- Merge branch 'fix-internals-angle-combo' into 'master' · 01589484
  Ask Hjorth Larsen authored Nov 17, 2020
  01589484
- Merge branch 'master' of gitlab.com:ase/ase into fix-internals-angle-combo · 024366e6
  jonas.amsler authored Nov 17, 2020
  
  024366e6
- TST: clean up code · 91475bc6
  jonas.amsler authored Nov 17, 2020
  
  91475bc6
- ENH: clean up code · 086e03bd
  jonas.amsler authored Nov 17, 2020
  
  086e03bd
- MAINT: address comments from Ask · 89cfc335
  Maxime Van den Bossche authored Nov 17, 2020
  89cfc335
- Merge branch 'devnull-simplify' into 'master' · 2291c560
  Ask Hjorth Larsen authored Nov 17, 2020
  2291c560
- change to deprecationwarning; add test of deprecated decorator · 66fda10d
  Ask Hjorth Larsen authored Nov 17, 2020
  
  66fda10d
- DOC: add constrained linear combination of angles and dihedrals · dc9093fd
  jonas.amsler authored Nov 17, 2020
  
  dc9093fd
- DEV: add constrained linear combination of angles and dihedrals · 851d80d1
  jonas.amsler authored Nov 17, 2020
  851d80d1
Nov 16, 2020
- STY: add whitespace around multiplication · 297e516a
  Maxime Van den Bossche authored Nov 16, 2020
  
  297e516a
- MAINT: fix flakes offenses · 6df66f62
  Maxime Van den Bossche authored Nov 16, 2020
  
  6df66f62
- MAINT: remove duplicated imports · fa0af317
  Maxime Van den Bossche authored Nov 16, 2020
  
  fa0af317
- TST: add checks for .gen (GEN) format · e76c774c
  Maxime Van den Bossche authored Nov 16, 2020
  
  e76c774c
- TST: add test for ase.io.dftb.read_dftb_velocities · 9691a7d9
  Maxime Van den Bossche authored Nov 16, 2020
  
  9691a7d9
- TST: add tst for ase.io.dftb.write_dftb_velocities · 1c818c9c
  Maxime Van den Bossche authored Nov 16, 2020
  
  1c818c9c
- TST: add tests for ase.io.dftb.read_dftb · e3afe95d
  Maxime Van den Bossche authored Nov 16, 2020
  
  e3afe95d
- MAINT: use zero matrix as cell for pbc=False · c89cd082
  Maxime Van den Bossche authored Nov 16, 2020
  c89cd082
- STY: less brackets and more whitespaces · 3a50d386
  Maxime Van den Bossche authored Nov 16, 2020
  
  3a50d386
- STY: fix whitespaces; more appropriate method name · c165ded2
  Maxime Van den Bossche authored Nov 16, 2020
  
  c165ded2
- MAINT: remove duplicate implementation of GEN read · 2436599e
  Maxime Van den Bossche authored Nov 16, 2020
  2436599e
- Merge branch 'kimpy-update-name' into 'master' · eaaba624
  Ask Hjorth Larsen authored Nov 16, 2020
  eaaba624
- Merge branch 'fix-internals-constraint-with-vasp' into 'master' · b27b30f1
  Ask Hjorth Larsen authored Nov 16, 2020
  b27b30f1
- DEV: support `index_shuffle` in FixInternals constraint · 56de2e19
  jonas.amsler authored Nov 16, 2020
  56de2e19
- TST: support `index_shuffle` in FixInternals constraint · 1888b074
  jonas.amsler authored Nov 16, 2020
  1888b074
- Add link to KIM API install instructions · 798d8b6a
  Daniel S. Karls authored Nov 16, 2020
  
  798d8b6a
- DEV: support `index_shuffle` in FixInternals constraint · 1e2689ff
  jonas.amsler authored Nov 16, 2020
  1e2689ff
- Merge branch 'less-chdir' into 'master' · 10ee0e34
  Ask Hjorth Larsen authored Nov 16, 2020
  10ee0e34
- flake · d15672b8
  Ask Hjorth Larsen authored Nov 16, 2020
  
  d15672b8
- close trajs correctly in test · 35011dcc
  Ask Hjorth Larsen authored Nov 16, 2020
  
  35011dcc
- fix apply_constraints with aims · aa98bd40
  Ask Hjorth Larsen authored Nov 07, 2020
  
  aa98bd40
- fix closing of files in xtd · 0de0134f
  Ask Hjorth Larsen authored Nov 07, 2020
  
  0de0134f
- correct closing · c64de311
  Ask Hjorth Larsen authored Nov 07, 2020
  
  c64de311
- correct closing behaviour in ase.io.formats · 405d8814
  Ask Hjorth Larsen authored Nov 07, 2020
  
  405d8814
- modernize trajectory test and make sure files are closed correctly · 032c19ce
  Ask Hjorth Larsen authored Nov 06, 2020
  
  032c19ce
- flake · 3cd21f25
  Ask Hjorth Larsen authored Nov 16, 2020
  
  3cd21f25