Commits · master · Simone Sturniolo / ase · GitLab

Nov 30, 2021
- Merge branch 'voxel_size' into 'master' · f8bace35
  Ask Hjorth Larsen authored Nov 30, 2021
  f8bace35
- Merge branch '976-vib-slab' into 'master' · a76170e8
  Ask Hjorth Larsen authored Nov 30, 2021
  a76170e8
- Merge branch 'bravais-lattice-checker-any-dimension' into 'master' · dedc195f
  Ask Hjorth Larsen authored Nov 30, 2021
  dedc195f
- TST: Vibration slab test should check for movement in ANY direction · 5e733253
  Adam Jackson authored Nov 30, 2021
  5e733253
Nov 27, 2021
- Merge branch 'tgmaxson-master-patch-83844' into 'master' · 24e2a2a2
  Ask Hjorth Larsen authored Nov 27, 2021
  24e2a2a2
- Make "nupdown" a float, since it can be a float in vasp. · 637068f7
  Tristan Maxson authored Nov 27, 2021
  
  637068f7
Nov 26, 2021
- 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 24, 2021
- MAINT: feedback after review · 9b3e23f3
  Daniel Bremer authored Nov 24, 2021
  
  9b3e23f3
- ENH: tests for cube reading · 03524aee
  Daniel Bremer authored Nov 24, 2021
  
  03524aee
- MAINT: refactor voxel_size/voxel to spacing · e7a9698d
  Daniel Bremer authored Nov 24, 2021
  
  e7a9698d
Nov 23, 2021
- ENH: return voxel size on reading cube files · 1f55ab74
  Daniel Bremer authored Nov 23, 2021
  
  1f55ab74
- 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 10, 2021
- restrict OBL lattices to a < b and alpha < 90. This makes it unnecessary to... · 0219e125
  Ask Hjorth Larsen authored Nov 10, 2021
  0219e125
- remove unused 2D code · cc42fdb5
  Ask Hjorth Larsen authored Nov 10, 2021
  
  cc42fdb5
- remove leftover debug line (and flakes) · 77b8a0d3
  Ask Hjorth Larsen authored Nov 10, 2021
  
  77b8a0d3
- flakes · cdd81db6
  Ask Hjorth Larsen authored Nov 10, 2021
  
  cdd81db6
- remove unused 1D Bravais code · 43a9c27b
  Ask Hjorth Larsen authored Nov 10, 2021
  
  43a9c27b