Commits · master · Kasper Westman / ase · GitLab

Apr 11, 2021
- Merge branch 'update-release-notes' into 'master' · a7ccb6fb
  Ask Hjorth Larsen authored Apr 11, 2021
  a7ccb6fb
- Merge branch 'misc-small-fixes' into 'master' · 2e3d55f4
  Ask Hjorth Larsen authored Apr 11, 2021
  2e3d55f4
- add release notes up to eedd3284 · 025e4d57
  Ask Hjorth Larsen authored Apr 11, 2021
  
  025e4d57
Apr 10, 2021
- Merge branch 'correct-jsonio-info-occupancy' into 'master' · c29bcbab
  Ask Hjorth Larsen authored Apr 10, 2021
  c29bcbab
Apr 09, 2021
- 2 black lines · 5594b372
  Peter KOVAL authored Apr 09, 2021
  
  5594b372
- a bit more general atoms.info will survive json encode/decode cycle. · 95b7ddf8
  Peter KOVAL authored Apr 09, 2021
  
  95b7ddf8
- Merge branch 'mbj_vasp_tag' into 'master' · 90b8173f
  Adam Jackson authored Apr 09, 2021
  90b8173f
- test added · faa75672
  Peter KOVAL authored Apr 09, 2021
  
  faa75672
- adding a test · 1ccc4484
  Peter KOVAL authored Apr 09, 2021
  
  1ccc4484
- Merge branch 'master' into update-release-notes · ddb457f7
  Ask Hjorth Larsen authored Apr 09, 2021
  
  ddb457f7
- mention NEB changes in release notes · 16a523b1
  James Kermode authored Apr 09, 2021
  
  16a523b1
Apr 08, 2021
- correct typing · 28e53bb6
  Peter KOVAL authored Apr 08, 2021
  
  28e53bb6
- Merge branch 'correct-jsonio-info-occupancy' of gitlab.com:simune-public/ase... · 828cf241
  Peter KOVAL authored Apr 08, 2021
  828cf241
- Merge branch 'master' of gitlab.com:ase/ase into correct-jsonio-info-occupancy · 3237738b
  Peter KOVAL authored Apr 08, 2021
  
  3237738b
- Update jsonio.py · 15d55a44
  Peter KOVAL authored Apr 08, 2021
  
  15d55a44
- added a function correct_occupancy_inplace() · e2c86ece
  Peter KOVAL authored Apr 08, 2021
  
  e2c86ece
Apr 07, 2021
- Merge branch 'fix-parallel-dftd3' into 'master' · eedd3284
  Ask Hjorth Larsen authored Apr 07, 2021
  eedd3284
- Merge branch 'nils.holle/ase-espresso-1000atoms-fix' into 'master' · 6fdcf966
  Ask Hjorth Larsen authored Apr 07, 2021
  6fdcf966
- Disable parallel write · d5968e7c
  Jens Jørgen Mortensen authored Apr 07, 2021
  
  d5968e7c
- Add function for line parsing and test · 48b002b7
  Nils Cedric Holle authored Apr 07, 2021 and Ask Hjorth Larsen committed Apr 07, 2021
  
  48b002b7
- Fix error in espresso for > 1000 atoms · 75753e47
  Nils Cedric Holle authored Nov 04, 2019 and Ask Hjorth Larsen committed Apr 07, 2021
  75753e47
- Merge branch 'test-read-elk' into 'master' · abf49194
  Ask Hjorth Larsen authored Apr 07, 2021
  abf49194
- no f-string · 776e0843
  Ask Hjorth Larsen authored Apr 07, 2021
  
  776e0843
- add minimal unittest of elk reader · 77d62c6d
  Ask Hjorth Larsen authored Apr 07, 2021
  
  77d62c6d
- Merge branch 'xanes-vasp-keys' into 'master' · 184f2639
  Ask Hjorth Larsen authored Apr 07, 2021
  184f2639
- Merge branch 'nctitle' into 'master' · 9afc195f
  Ask Hjorth Larsen authored Apr 07, 2021
  9afc195f
- added ch_nedos as well · 8805454b
  Steen Lysgaard authored Apr 07, 2021
  
  8805454b
- write title to netcdf trajectory · 5d3892e7
  Jinzhe Zeng authored Apr 06, 2021
  5d3892e7
Apr 06, 2021
- Merge branch 'test-read-gaussian-output' into 'master' · 2fa867fa
  Ask Hjorth Larsen authored Apr 06, 2021
  2fa867fa
- Adjust dict_is_subset to use all(), and add comment describing the direct comparison · 742f69e5
  Alexander Tygesen authored Apr 06, 2021
  
  742f69e5
- Merge branch 'master' into xanes-vasp-keys · 6c9dea1a
  Steen Lysgaard authored Apr 06, 2021
  
  6c9dea1a
- shorten one line · d7998186
  Steen Lysgaard authored Apr 06, 2021
  
  d7998186
- add two keywords for calculating XANES spectra with VASP · 0bf994c1
  Steen Lysgaard authored Apr 06, 2021
  
  0bf994c1
- add test of Gaussian output format · 14dad62d
  Ask Hjorth Larsen authored Apr 06, 2021
  
  14dad62d
- test gaussian output parser · 8535c177
  Ask Hjorth Larsen authored Apr 06, 2021
  
  8535c177
- use regular comparison, oldlibs breaks with strings in pytest approx · 9c50340c
  Alexander Tygesen authored Apr 06, 2021
  
  9c50340c
- use is True rather than == True · 1de52cf5
  Alexander Tygesen authored Apr 06, 2021
  
  1de52cf5
- Make test vasp xc testable without vasp executable · c83155f1
  Alexander Tygesen authored Apr 06, 2021
  
  c83155f1
- fix wrong variable · 04a0ac33
  Alexander Tygesen authored Apr 06, 2021
  
  04a0ac33
- add mbj xc functional, adjust comments accordingly · 31de4ae2
  Alexander Tygesen authored Apr 06, 2021
  
  31de4ae2