Commits · master · skcarbon / ase · GitLab

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
Oct 12, 2021
- Merge branch 'cubanpit-master-patch-40667' into 'master' · 88b68f35
  Ask Hjorth Larsen authored Oct 12, 2021
  88b68f35
Oct 11, 2021
- Merge branch 'fk_optimizer_logger' into 'master' · 8a2d0ecd
  Ask Hjorth Larsen authored Oct 11, 2021
  8a2d0ecd
- Optimizer | use scientific string format for fmax in BFGS logger · 7607f3c3
  Florian Knoop authored Oct 11, 2021
  
  7607f3c3
Oct 08, 2021
- Remove unneeded print in wannierstate.py · ba0d609e
  Pietro F. Fontana authored Oct 08, 2021
  
  ba0d609e
- Merge branch 'fix_langevin_com' into 'master' · db1126c9
  Ask Hjorth Larsen authored Oct 08, 2021
  db1126c9
- Add comment as suggested by @askhl . · 0766dca2
  Jakob Schiøtz authored Oct 08, 2021
  
  0766dca2
- Remove trailing blank line. · 5c527e31
  Jakob Schiøtz authored Oct 08, 2021
  
  5c527e31
- Fix test broken by previous commit. · b5492e65
  Jakob Schiøtz authored Oct 08, 2021
  b5492e65
- Fix preservation of center of mass in Langevin dynamics. · a6f1b7e6
  Jakob Schiøtz authored Oct 08, 2021
  a6f1b7e6
- Merge branch 'fix_gpaw_wannier_tests' into 'master' · 572e0dd7
  Jens Jørgen Mortensen authored Oct 08, 2021
  572e0dd7
Oct 07, 2021
- Wannier: small fixes for GPAW tests · a8303311
  Pietro F. Fontana authored Oct 07, 2021
  
  a8303311
Oct 06, 2021
- ENH: improvement according to comments · ccd26931
  Daniel Sucerquia Gaviria authored Oct 06, 2021
  
  ccd26931
Oct 02, 2021
- ENH: condition over charges computation · be16b325
  Daniel Sucerquia Gaviria authored Oct 01, 2021
  be16b325
Oct 01, 2021
- ENH: flake8 corrections · 6a64e180
  Daniel Sucerquia Gaviria authored Sep 30, 2021
  
  6a64e180
- TST: new test for plumed calculator for checking units · 6b7bc959
  Daniel Sucerquia Gaviria authored Sep 30, 2021
  
  6b7bc959
- TST: new test for plumed calculator for checking units · cc0223a3
  Daniel Sucerquia Gaviria authored Sep 30, 2021
  
  cc0223a3
Sep 30, 2021
- pylint fix · 492364af
  Tristan Maxson authored Sep 30, 2021
  
  492364af
- Update vasp.rst for BLYP · bbf1930d
  Tristan Maxson authored Sep 30, 2021
  
  bbf1930d
- Add BLYP to VASP, according to https://www.vasp.at/forum/viewtopic.php?p=17234 . · 0f509140
  Tristan Maxson authored Sep 30, 2021
  
  0f509140
- Merge branch 'argon214-master-patch-98659' into 'master' · ba870736
  Ask Hjorth Larsen authored Sep 30, 2021
  ba870736
- Sphinx - fix error · 1578ba24
  Daniel Sucerquia Gaviria authored Sep 30, 2021
  
  1578ba24
- last trial · 75ba1440
  Daniel Sucerquia Gaviria authored Sep 30, 2021
  
  75ba1440