Commits · master · Nicholas Russo / ase · GitLab

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
- 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
Apr 01, 2021
- Merge branch 'xfail-vibrations' into 'master' · 129d3543
  Ask Hjorth Larsen authored Apr 01, 2021
  129d3543
- another failure in Vibrations test; mark as xfail · 7b688be2
  Ask Hjorth Larsen authored Apr 01, 2021
  
  7b688be2
- Merge branch 'fix-md-forces' into 'master' · 75376864
  Ask Hjorth Larsen authored Apr 01, 2021
  75376864
- Merge branch 'vib-n2-test' into 'master' · 3e9a9a4e
  Adam Jackson authored Apr 01, 2021
  3e9a9a4e
- Change vibrational mode test to reproducible stretching mode · 294cb6e9
  Adam Jackson authored Apr 01, 2021
  294cb6e9
- Merge branch 'master' into fix-md-forces · 597dc082
  Gianluca Levi authored Apr 01, 2021
  
  597dc082
- Merge branch 'vibrations-refactor' into 'master' · efb6ffc2
  Ask Hjorth Larsen authored Apr 01, 2021
  efb6ffc2
- Merge branch 'integrate_forces_bugfix' into 'master' · 6605492f
  Ask Hjorth Larsen authored Apr 01, 2021
  6605492f
- Use md=True when calling get_forces in npt.py · ff97b5e9
  Gianluca Levi authored Apr 01, 2021
  
  ff97b5e9
- Use md=True when calling get_forces in nptberendsen.py and nvtberendsen.py · f9b5527b
  Gianluca Levi authored Apr 01, 2021
  
  f9b5527b
Mar 31, 2021
- Merge branch 'npt_pfactor' into 'master' · d7c8090b
  Ask Hjorth Larsen authored Mar 31, 2021
  d7c8090b
- Merge branch 'neb_interpolate_apply_constraint' into 'master' · 4f5bd172
  Ask Hjorth Larsen authored Mar 31, 2021
  4f5bd172
- changed default value of apply_contraint to None in neb.interpolate() · e98867fc
  Petr Grigorev authored Mar 31, 2021
  
  e98867fc
- changed value of np.argmax(E) to be calculated from spline_points value · 9ea3d2f0
  Petr Grigorev authored Mar 31, 2021
  
  9ea3d2f0
- Use md=True when calling get_forces for the first time in andersen.py · 17d7f826
  Gianluca Levi authored Mar 31, 2021
  
  17d7f826
- Merge branch 'master' into fix-md-forces · c498335a
  Gianluca Levi authored Mar 31, 2021
  
  c498335a
Mar 30, 2021
- fixed pylint no new line at the end of the file · 8352a9c8
  Petr Grigorev authored Mar 30, 2021
  
  8352a9c8
- TST added a test for neb.integrate_forces() · eb9f5405
  Petr Grigorev authored Mar 28, 2021
  
  eb9f5405
- BUG fixed broken reference to SplineFit dx instead of dx_ds · 46bf6253
  Petr Grigorev authored Mar 28, 2021
  
  46bf6253
- Also allow ttime to be zero. · 4e1063a5
  Jakob Schiøtz authored Mar 30, 2021
  
  4e1063a5
- Bug fix: Allow pfactor=None in NPT dynamics. · 5fe6a42a
  Jakob Schiøtz authored Mar 30, 2021
  5fe6a42a
- Merge branch 'neb_interpolate_apply_constraint' into 'master' · 3a8b1ad4
  Ask Hjorth Larsen authored Mar 30, 2021
  3a8b1ad4