Commits · master · MoseyQAQ / ase

Browse files

Oct 15, 2023
- Merge branch 'fix-expcellfilter' into 'master' · 464e4624
  Andrew Rosen authored Oct 15, 2023
  464e4624
- BUG: fix cell gradient in `ExpCellFilter` · 42b34d9c
  Kohei Shinohara authored Oct 15, 2023 and Andrew Rosen committed Oct 15, 2023
  
  42b34d9c
Oct 14, 2023
- Merge branch 'onetep' into 'master' · 68756768
  Adam Jackson authored Oct 14, 2023
  68756768
Oct 13, 2023
- Merge branch 'keep_alive_true' into 'master' · 8f8ba83b
  Ask Hjorth Larsen authored Oct 13, 2023
  8f8ba83b
- Merge branch 'lammpslib-keep-alive' into 'master' · 89b61dd3
  Ask Hjorth Larsen authored Oct 13, 2023
  89b61dd3
Oct 11, 2023
- Merge branch 'add-templates' into 'master' · 708330ed
  Andrew Rosen authored Oct 11, 2023
  708330ed
- Add templates for issues and merge requests · 3b3ad9df
  Yuji Ikeda authored Oct 11, 2023 and Andrew Rosen committed Oct 11, 2023
  
  3b3ad9df
- Merge branch 'doc-lammps' into 'master' · b464334e
  Andrew Rosen authored Oct 11, 2023
  b464334e
- DOC: Restructure documents for LAMMPS calculators · 35d3a05e
  Yuji Ikeda authored Oct 11, 2023 and Andrew Rosen committed Oct 11, 2023
  
  35d3a05e
Oct 09, 2023
- Split tests · e0cb9f93
  Yuji Ikeda authored Oct 09, 2023
  
  e0cb9f93
- Fix `keep_alive=False` to work with `Dynamics` · f022d5e1
  Yuji Ikeda authored Oct 09, 2023
  
  f022d5e1
Oct 04, 2023
- docstring formatting · 134b11f8
  Adam Jackson authored Oct 04, 2023
  
  134b11f8
- Merge branch 'stop-using-sum-for-scalars' into 'master' · 3f04b2f8
  Ask Hjorth Larsen authored Oct 04, 2023
  3f04b2f8
Oct 03, 2023
- TYPO · f28abcec
  Jens Jørgen Mortensen authored Oct 03, 2023
  
  f28abcec
- Don't use comm.sum(<int>) for broadcasting error · e5bfd9af
  Jens Jørgen Mortensen authored Oct 03, 2023
  
  e5bfd9af
Sep 29, 2023
- Merge branch 'adapt-psdefs' into 'master' · 075df856
  Ask Hjorth Larsen authored Sep 29, 2023
  075df856
- Adapt `psDefs` from Matplotlib 3.7.3 · 6b7b9509
  Yuji Ikeda authored Sep 29, 2023
  
  6b7b9509
- flake8 · 27c38820
  T.Demeyere authored Sep 29, 2023
  
  27c38820
Sep 28, 2023
- Merge branch 'add-wrap-lammps-data' into 'master' · 53987ebb
  Ask Hjorth Larsen authored Sep 28, 2023
  53987ebb
- Merge branch 'update-gen-io' into 'master' · cebf1dea
  Ask Hjorth Larsen authored Sep 28, 2023
  cebf1dea
Sep 27, 2023
- Merge branch 'atom-style' into 'master' · 15270b37
  Ask Hjorth Larsen authored Sep 27, 2023
  15270b37
- Set `FutureWarning` for `style` · 13dc13b7
  Yuji Ikeda authored Sep 27, 2023
  
  13dc13b7
- Rename to `atom_style` · c9f2721e
  Yuji Ikeda authored Sep 26, 2023
  
  c9f2721e
Sep 26, 2023
- Merge branch 'poscar-scaling' into 'master' · 63340f6d
  Ask Hjorth Larsen authored Sep 26, 2023
  63340f6d
- Enable writing of fractional coordinates to .gen files · b83478e0
  Justin Bich authored Aug 19, 2022
  
  b83478e0
Sep 25, 2023
- Merge branch 'fk_fix_npt_docs' into 'master' · 2787f604
  Ask Hjorth Larsen authored Sep 25, 2023
  2787f604
- docs | correct compressibility unit in NPTBerendsen docs · 913e0044
  Florian Knoop authored Sep 25, 2023
  913e0044
Sep 24, 2023
- Update releasenotes.rst · d2349eeb
  Yuji Ikeda authored Sep 24, 2023
  
  d2349eeb
- Modify to accept negative and multiple scalings · 1444256b
  Yuji Ikeda authored Sep 24, 2023
  
  1444256b
- Refactor `read_vasp` · d095e690
  Yuji Ikeda authored Sep 24, 2023
  
  d095e690
- Add tests for negative and multiple scalings · f0a43cd8
  Yuji Ikeda authored Sep 24, 2023
  
  f0a43cd8
Sep 22, 2023
- flake8 & pytest · 201a4b9b
  T.Demeyere authored Sep 22, 2023
  
  201a4b9b
- Merge branch 'nwchem-fix-parse' into 'master' · 0aa0b63b
  Ask Hjorth Larsen authored Sep 22, 2023
  0aa0b63b
Sep 21, 2023
- Merge branch 'improve-magres-reading' into 'master' · d56778ac
  Andrew Rosen authored Sep 21, 2023
  d56778ac
- ENH: Improve compatibility for magres files with a large number of atoms · 439e304c
  Carlos Bornes authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  439e304c
- Merge branch 'consolidate-mep' into 'master' · 3348ca72
  Andrew Rosen authored Sep 21, 2023
  3348ca72
- MAINT: Consolidate MEP modules · 892418d2
  Andrew Peterson authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  892418d2
- removed comments · 38aef6d3
  T.Demeyere authored Sep 21, 2023
  
  38aef6d3
- necessary files for tests · 1c08c82e
  T.Demeyere authored Sep 21, 2023
  
  1c08c82e
- added test for include_file · 91abd603
  T.Demeyere authored Sep 21, 2023
  
  91abd603