Commits · master · Björn Kirchhoff / ase · GitLab

May 11, 2022
- Merge branch 'master' of https://gitlab.com/ase/ase · 43219127
  bjk24 authored May 11, 2022
  
  43219127
May 09, 2022
- Merge branch 'ext-calc' into 'master' · 73dbe6e0
  Ask Hjorth Larsen authored May 09, 2022
  73dbe6e0
- Merge branch 'concurrent-mkdirs' into 'master' · de54f03a
  Ask Hjorth Larsen authored May 09, 2022
  de54f03a
May 06, 2022
- try to detect concurrent use of same directory · 8159e6a3
  Tobias Pfeiffer authored May 06, 2022
  
  8159e6a3
Apr 30, 2022
- Add documentation on external calculators · 6f3b0cc1
  Sebastian Ehlert authored Apr 30, 2022
  6f3b0cc1
Apr 27, 2022
- Merge branch 'fk_write_velocities_aims' into 'master' · 1865c907
  Ask Hjorth Larsen authored Apr 27, 2022
  1865c907
Apr 22, 2022
- Merge branch 'dmol3_arc_extension' into 'master' · 4d024396
  Ask Hjorth Larsen authored Apr 22, 2022
  4d024396
- Update default extension for dmol3 arc files to .arc · 39c6d606
  Benjamin authored Apr 22, 2022
  
  39c6d606
Apr 12, 2022
- Merge branch 'deepmd-kit' into 'master' · 50cc7419
  Ask Hjorth Larsen authored Apr 12, 2022
  50cc7419
- add external calculator DeePMD-kit to doc · 1239f05f
  Jinzhe Zeng authored Apr 12, 2022 and Ask Hjorth Larsen committed Apr 12, 2022
  
  1239f05f
Apr 08, 2022
- Merge branch 'update-translation' into 'master' · 7356c8e2
  Ask Hjorth Larsen authored Apr 08, 2022
  7356c8e2
- update Spanish translation · 0e35b275
  Ask Hjorth Larsen authored Apr 08, 2022
  
  0e35b275
- Merge branch 'bugfix/lammpsdata_sort_ids' into 'master' · ae029500
  Ask Hjorth Larsen authored Apr 08, 2022
  ae029500
- Merge branch 'bigd4/ase-empty-index' into 'master' · da9e63f0
  Ask Hjorth Larsen authored Apr 08, 2022
  da9e63f0
- add test of atoms slicing · 6e34b35a
  Ask Hjorth Larsen authored Apr 08, 2022
  
  6e34b35a
- Merge branch 'master' into 'master' · cc1e3784
  Ask Hjorth Larsen authored Apr 08, 2022
  cc1e3784
- Merge branch 'fix-cli-run-eos-bug' into 'master' · f890714a
  Ask Hjorth Larsen authored Apr 08, 2022
  f890714a
Apr 07, 2022
- Merge branch 'neb_fix_calc_order' into 'master' · f7a10383
  Ask Hjorth Larsen authored Apr 07, 2022
  f7a10383
- Merge branch 'check-jsmol-fix' into 'master' · 154c023d
  Ask Hjorth Larsen authored Apr 07, 2022
  154c023d
- Merge branch 'vdw_parallel' into 'master' · 83e8114e
  Ask Hjorth Larsen authored Apr 07, 2022
  83e8114e
- use approx · 2cc34f57
  Michael Walter authored Apr 07, 2022
  
  2cc34f57
- typo · a9bf4ef4
  Michael Walter authored Apr 07, 2022
  
  a9bf4ef4
- timings removed · 7b3c6b73
  Michael Walter authored Apr 07, 2022
  
  7b3c6b73
- Merge branch 'master' into vdw_parallel · 7a293bd2
  Michael Walter authored Apr 07, 2022
  
  7a293bd2
Apr 06, 2022
- Add a test · 41c0f726
  Jens Jørgen Mortensen authored Apr 06, 2022
  
  41c0f726
- ase.db.root is not more · 874ae52a
  Jens Jørgen Mortensen authored Apr 06, 2022
  
  874ae52a
- Add a test that would have failed · d10c5489
  Jens Jørgen Mortensen authored Apr 06, 2022
  
  d10c5489
Apr 05, 2022
- Merge branch 'fix-cube-pbc' into 'master' · e6901ae8
  Ask Hjorth Larsen authored Apr 05, 2022
  e6901ae8
- fix reading cube missing pbc · c180a0cf
  Patrick Melix authored Apr 05, 2022
  
  c180a0cf
- commit · 8f1fe30d
  corochann authored Apr 05, 2022
  
  8f1fe30d
- commit · 66dda0b6
  corochann authored Apr 05, 2022
  
  66dda0b6
Apr 04, 2022
- Merge branch 'rosen-docs' into 'master' · a98d550c
  Ask Hjorth Larsen authored Apr 04, 2022
  a98d550c
- Merge branch 'ase-calculators-aims-k_grid_density' into 'master' · 108ed591
  Ask Hjorth Larsen authored Apr 04, 2022
  108ed591
- Fix: Let k_grid_density keyword be used instead of k_grid in aims · 0ef110de
  Igor Kowalec authored Apr 04, 2022 and Ask Hjorth Larsen committed Apr 04, 2022
  
  0ef110de
- Merge branch 'master' into 'master' · fbc4106b
  Ask Hjorth Larsen authored Apr 04, 2022
  fbc4106b
- fix calc order: get_forces --> get_potential_energy · 4724cf21
  corochann authored Apr 04, 2022
  
  4724cf21
Apr 02, 2022
- CP2K: Add support for harmonized libxc input · 7f556fff
  Ole Schütt authored Apr 02, 2022
  
  7f556fff
Mar 28, 2022
- Fix bug in ase run --equation-of-state · 582c1f35
  Jens Jørgen Mortensen authored Mar 28, 2022
  
  582c1f35
Mar 24, 2022
- Merge branch 'plumed-debug' into 'master' · 71a2abf3
  Ask Hjorth Larsen authored Mar 24, 2022
  71a2abf3
- DOC: Add plumed tutorial and enhance plumed doc · 0b1c9984
  Daniel Sucerquia Gaviria authored Mar 24, 2022
  0b1c9984