Commits · master · KevinYanesG / ase · GitLab

Nov 29, 2021
- Stop the implementation for now, inconsistency between read and written file.... · 2ee339d0
  KevinYanesG authored Nov 29, 2021
  2ee339d0
Nov 26, 2021
- Fix xsf test error · f6fabc7b
  KevinYanesG authored Nov 26, 2021
  
  f6fabc7b
- Add origin and spanning vectors as output parameters when read_data == True · 63a9a2f9
  KevinYanesG authored Nov 26, 2021
  
  63a9a2f9
- Merge branch 'fix-ase-info-module-path-missing' into 'master' · 2fdd3973
  Ask Hjorth Larsen authored Nov 26, 2021
  2fdd3973
- appease mypy · 3b0ad3d3
  Ask Hjorth Larsen authored Nov 26, 2021
  
  3b0ad3d3
- include error info in listing · ff1e36aa
  Ask Hjorth Larsen authored Nov 26, 2021
  
  ff1e36aa
Nov 23, 2021
- Allow showing info for modules without __path__[0]. Add test · 39c13aec
  Ask Hjorth Larsen authored Nov 23, 2021
  
  39c13aec
Nov 22, 2021
- Merge branch 'jdzla-master-patch-22410' into 'master' · 9b39d6f8
  Ask Hjorth Larsen authored Nov 22, 2021
  9b39d6f8
- Merge branch 'allow-customized-symbol-to-type-in-gpumd' into 'master' · 514025aa
  Ask Hjorth Larsen authored Nov 22, 2021
  514025aa
- GPUMD write: Allow custom species <-> integer definitions · cc81dcfb
  Magnus Rahm authored Nov 22, 2021 and Ask Hjorth Larsen committed Nov 22, 2021
  
  cc81dcfb
- Merge branch 'add-pure-harmonic-calculator' into 'master' · 895135d1
  Ask Hjorth Larsen authored Nov 22, 2021
  895135d1
- DEV: add calculator for a Hessian-based harmonic force field (pure python) · 51c000b3
  jamsler authored Nov 22, 2021 and Ask Hjorth Larsen committed Nov 22, 2021
  
  51c000b3
Nov 19, 2021
- Merge branch 'fk_add_outputs_dielectric' into 'master' · 612c5ff0
  Ask Hjorth Larsen authored Nov 19, 2021
  612c5ff0
- Merge branch 'remove_nonzero_ibrav' into 'master' · aa26f058
  Ask Hjorth Larsen authored Nov 19, 2021
  aa26f058
- Merge branch '1003-doc-ase-dft-bz-py-script-not-compatible-with-latest-matplotlib' into 'master' · b3baf44c
  Jens Jørgen Mortensen authored Nov 19, 2021
  b3baf44c
- Update espresso.py by correcting reading of magmoms for spin polarized pw.x output files. · 0ef4e948
  Ace Christian F. Serraon authored Nov 19, 2021
  0ef4e948
Nov 18, 2021
- Some more detail on compatibility fix · f8eb223b
  Morten Gjerding authored Nov 18, 2021
  
  f8eb223b
- Compatiblity fix for matplotlib 3.5.0 · 9038acaf
  Morten Gjerding authored Nov 18, 2021
  
  9038acaf
- Removed cell_to_ibrav from espresso I/O · fe6e4b5e
  Edward Linscott authored Nov 18, 2021
  
  fe6e4b5e
- outputs | add dielectric properties · 9303775c
  Florian Knoop authored Nov 18, 2021
  9303775c
Nov 17, 2021
- Merge branch 'issue-868' into 'master' · cf1d87f6
  Ask Hjorth Larsen authored Nov 17, 2021
  cf1d87f6
- Fix issue #868 · d773f4ca
  jamsler authored Nov 17, 2021 and Ask Hjorth Larsen committed Nov 17, 2021
  
  d773f4ca
Nov 16, 2021
- Merge branch 'ecosystem-gpatom' into 'master' · 42dbb6b5
  Ask Hjorth Larsen authored Nov 16, 2021
  42dbb6b5
- add gpatom to ecosystem and reorder alphabetically · a243eeec
  Ask Hjorth Larsen authored Nov 16, 2021
  
  a243eeec
- Merge branch 'qchem-doc' into 'master' · 610735f4
  Ask Hjorth Larsen authored Nov 16, 2021
  610735f4
- DOC: Fix python example for qchem · 3b5bf8ad
  Ralf Meyer authored Nov 16, 2021
  
  3b5bf8ad
Nov 11, 2021
- Merge branch 'external_io_formats_docs' into 'master' · 1a1ec4d7
  Ask Hjorth Larsen authored Nov 11, 2021
  1a1ec4d7
- Add mentions of external io format mechanisms to docs · 1d5faf45
  henning_j authored Nov 11, 2021
  1d5faf45
Nov 09, 2021
- Merge branch 'vasp6_parse' into 'master' · 74aeea98
  Ask Hjorth Larsen authored Nov 09, 2021
  74aeea98
- BUG: Vasp6 broke parsing k-points in OUTCAR · 9e9234a7
  Alexander Tygesen authored Nov 05, 2021
  9e9234a7
Nov 08, 2021
- Merge branch 'tgmaxson-master-patch-35209' into 'master' · a82a1a61
  Ask Hjorth Larsen authored Nov 08, 2021
  a82a1a61
Nov 04, 2021
- Merge branch 'external_io_formats' into 'master' · 5c43fafd
  Ask Hjorth Larsen authored Nov 04, 2021
  5c43fafd
Nov 01, 2021
- Catch all Exceptions when registering external IO formats · 030df199
  henning_j authored Nov 01, 2021
  030df199
Oct 30, 2021
- Add tests for registering external IO formats · a189a403
  henning_j authored Oct 30, 2021
  
  a189a403
- Also catch AttributeError since EntryPoint.load will raise this if it does not... · ccb8deaf
  henning_j authored Oct 30, 2021
  ccb8deaf
Oct 29, 2021
- Move entry point loading into functions · 9f70c666
  henning_j authored Oct 29, 2021
  
  9f70c666
- Remove old code · d5168a59
  henning_j authored Oct 29, 2021
  
  d5168a59
Oct 25, 2021
- Merge branch 'remove-old-bee-module' into 'master' · b9c64c72
  Ask Hjorth Larsen authored Oct 25, 2021
  b9c64c72
- Remove very old bee module · b4fe7b41
  Jens Jørgen Mortensen authored Oct 25, 2021
  
  b4fe7b41
Oct 19, 2021
- Merge branch '2204' into 'master' · a652830b
  Ask Hjorth Larsen authored Oct 19, 2021
  a652830b