Commits · master · wang laosi / ase

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May 20, 2024
- Merge branch 'fix-orca' into 'master' · a4b1986e
  Andrew Rosen authored May 20, 2024
  a4b1986e
- Support dipole moments in ORCA (taken over !3020) · b4565819
  Yuji Ikeda authored May 20, 2024 and Andrew Rosen committed May 20, 2024
  
  b4565819
May 19, 2024
- Merge branch 'lammpsdata-bonds' into 'master' · ecfaa44f
  Andrew Rosen authored May 19, 2024
  ecfaa44f
- Add support for writing bond information in Lammps data files · 1db58fcb
  Pablo Piaggi authored May 19, 2024 and Andrew Rosen committed May 19, 2024
  
  1db58fcb
May 18, 2024
- Merge branch 'fix-windows' into 'master' · 2bb4e471
  Ask Hjorth Larsen authored May 18, 2024
  2bb4e471
May 16, 2024
- Merge branch 'better_center' into 'master' · 33923fed
  Ask Hjorth Larsen authored May 16, 2024
  33923fed
- Fix `windows-test` pipeline · df417ff8
  Yuji Ikeda authored May 16, 2024
  
  df417ff8
May 14, 2024
- Merge branch 'vibsfix' into 'master' · c3fa8776
  Yuji Ikeda authored May 14, 2024
  c3fa8776
May 13, 2024
- Merge branch 'fix-read-bands' into 'master' · 1567b7de
  Andrew Rosen authored May 13, 2024
  1567b7de
- Fix argument name error for `read_bands` in the CASTEP calculator introduced in !3349 · d4cdaf89
  Yuji Ikeda authored May 13, 2024 and Andrew Rosen committed May 13, 2024
  
  d4cdaf89
May 10, 2024
- lint fix · 388d1cd0
  Andrew Rosen authored May 10, 2024
  
  388d1cd0
- Add another test · d3b4a218
  Andrew Rosen authored May 10, 2024
  
  d3b4a218
- Support `FixAtoms` constraints with `Vibrations` · 21c88715
  Andrew Rosen authored May 10, 2024
  
  21c88715
May 08, 2024
- failing on master · dda109f4
  T.Demeyere authored May 08, 2024
  
  dda109f4
- split tests · 8c40e8c4
  T.Demeyere authored May 08, 2024
  
  8c40e8c4
- Merge branch 'master' into better_center · 59b46b3b
  T.Demeyere authored May 08, 2024
  
  59b46b3b
May 07, 2024
- Merge branch 'castep-read-bands' into 'master' · 916e54fe
  Andrew Rosen authored May 07, 2024
  916e54fe
- MAINT: Add test for `ase.io.castep.read_bands` · bbf352a4
  Yuji Ikeda authored May 07, 2024 and Andrew Rosen committed May 07, 2024
  
  bbf352a4
- Merge branch 'outcar-magmom' into 'master' · c7883378
  Andrew Rosen authored May 07, 2024
  c7883378
- non collinear magmom and magmoms for vasp outcar · 8e9a0b0c
  wang laosi authored May 07, 2024 and Andrew Rosen committed May 07, 2024
  
  8e9a0b0c
May 05, 2024
- Merge branch 'fix-pytest-8.2.0' into 'master' · d6267217
  Ask Hjorth Larsen authored May 05, 2024
  d6267217
May 03, 2024
- Update README.rst · f74eb301
  Andrew Rosen authored May 03, 2024
  
  f74eb301
- Modernize the installation instructions in the README · c88604d3
  Andrew Rosen authored May 03, 2024
  
  c88604d3
- Merge branch 'fk_fix_aims_spin' into 'master' · 9b4cb317
  Andrew Rosen authored May 03, 2024
  9b4cb317
- BUG: aims parser for spin coll. calculation + MD_light · 4bfbc419
  Florian Knoop authored May 03, 2024 and Andrew Rosen committed May 03, 2024
  
  4bfbc419
May 01, 2024
- Merge branch 'cp2k-fix' into 'master' · 876c4291
  Andrew Rosen authored May 01, 2024
  876c4291
- Clarify cp2k prints · be66ac16
  Andrew Rosen authored May 01, 2024
  
  be66ac16
- Bump pytest to 7.0.0 · ae5fcfab
  Yuji Ikeda authored May 01, 2024
  
  ae5fcfab
- Fix to use `start_path` in `pytest_report_header` · 868baa88
  Yuji Ikeda authored May 01, 2024
  
  868baa88
- Merge branch 'cp2k-set-pos-file' into 'master' · 7879184e
  Andrew Rosen authored May 01, 2024
  7879184e
- Add ability to send positions to CP2K via file · 08425085
  Logan Ward authored May 01, 2024 and Andrew Rosen committed May 01, 2024
  
  08425085
Apr 30, 2024
- Lint fix · e6d60b36
  Andrew Rosen authored Apr 30, 2024
  
  e6d60b36
- Merge branch 'master' into 'master' · 6e617f8c
  Andrew Rosen authored Apr 30, 2024
  6e617f8c
- Skip writing out coordinates if the 'coords' section is provided in orcablocks · 632683f6
  Benjamin Shi authored Apr 30, 2024 and Andrew Rosen committed Apr 30, 2024
  
  632683f6
Apr 25, 2024
- Merge branch '3d-phasediagram-fix' into 'master' · a40534df
  Andrew Rosen authored Apr 25, 2024
  a40534df
- Fix 3d-phasediagram code for decompose method · c6aa431f
  Jens Jørgen Mortensen authored Apr 25, 2024 and Andrew Rosen committed Apr 25, 2024
  
  c6aa431f
- Merge branch 'master' into 'master' · 3a75b586
  Andrew Rosen authored Apr 25, 2024
  3a75b586
- Add Vaspsol++ Inputs to vasp calculator · a9a1fb8d
  Dipam Patel authored Apr 25, 2024 and Andrew Rosen committed Apr 25, 2024
  
  a9a1fb8d
- Merge branch 'espresso_doc' into 'master' · f68bbc22
  Andrew Rosen authored Apr 25, 2024
  f68bbc22
- ENH: Espresso: improved documentation · fe1966c7
  Tom Demeyere authored Apr 25, 2024 and Andrew Rosen committed Apr 25, 2024
  
  fe1966c7