Commits · master · José Vásquez / ase-core · GitLab

Nov 04, 2023
- Remove scipy and matplotlib from requirements · 7c7d1a9f
  José Vásquez authored Nov 03, 2023
  
  7c7d1a9f
Nov 03, 2023
- Merge branch 'bug-fixes-for-optimizer-restart' into 'master' · 2e19a399
  Ask Hjorth Larsen authored Nov 03, 2023
  2e19a399
- Non-sense behavior from "restart" option in Optimizer class · 0a225756
  Tara Maria Boland authored Nov 03, 2023 and Ask Hjorth Larsen committed Nov 03, 2023
  
  0a225756
- Merge branch 'p38clean' into 'master' · 330e0634
  Andrew Rosen authored Nov 03, 2023
  330e0634
- Run `pyupgrade --py38-plus` · 7930620d
  Andrew Rosen authored Nov 03, 2023
  
  7930620d
- Merge branch 'bump-deps-python3.8' into 'master' · a8a52bc4
  Andrew Rosen authored Nov 03, 2023
  a8a52bc4
- require python3.8 and somewhat newer libs · 0e43a82e
  Ask Hjorth Larsen authored Nov 03, 2023 and Andrew Rosen committed Nov 03, 2023
  
  0e43a82e
- Merge branch 'master-rosen-dftb' into 'master' · bd579736
  Andrew Rosen authored Nov 03, 2023
  bd579736
- Allow for `Dftb()` without an environment varibale · fa2cad90
  Andrew Rosen authored Nov 03, 2023
  
  fa2cad90
Nov 02, 2023
- Remove release notes requirement to prevent merge conflict pile-ons · 39ea4a78
  Andrew Rosen authored Nov 02, 2023
  
  39ea4a78
- Update issue template · a3d1b320
  Andrew Rosen authored Nov 02, 2023
  
  a3d1b320
- Merge branch 'master-rosen' into 'master' · 7d2a94f7
  Andrew Rosen authored Nov 02, 2023
  7d2a94f7
- Revert prior commit · ade1c40e
  Andrew Rosen authored Nov 02, 2023
  
  ade1c40e
- Merge branch 'rosen-emerg-fix' into 'master' · 23fcc9a1
  Andrew Rosen authored Nov 02, 2023
  23fcc9a1
- Emergency bugfix for `profile=None` · d3b0db76
  Andrew Rosen authored Nov 02, 2023
  
  d3b0db76
- Merge branch 'siesta-small-refactor' into 'master' · 92af9df8
  Ask Hjorth Larsen authored Nov 02, 2023
  92af9df8
- Merge branch 'gpaw-always-set-mode' into 'master' · f7b3512b
  Ask Hjorth Larsen authored Nov 02, 2023
  f7b3512b
- specify mode keyword explicitly; this is required for new GPAW · d296c268
  Ask Hjorth Larsen authored Nov 02, 2023
  
  d296c268
- Merge branch 'take-imports-out-of-tests' into 'master' · 41a3208f
  Ask Hjorth Larsen authored Nov 02, 2023
  41a3208f
- Rename test_siesta.py to test_write_input.py · eeb4df38
  Yuji Ikeda authored Nov 02, 2023
  
  eeb4df38
- Split tests in test_siesta.py in smaller chunks · 2ff8173e
  Yuji Ikeda authored Nov 02, 2023
  
  2ff8173e
- Refactor · 57a32a39
  Yuji Ikeda authored Nov 02, 2023
  
  57a32a39
- Merge branch 'master' into take-imports-out-of-tests · 27f796a4
  Andrey Sobolev authored Nov 02, 2023
  
  27f796a4
- Merge branch 'master' into take-imports-out-of-tests · 5de5313c
  Andrey Sobolev authored Nov 02, 2023
  5de5313c
- Merge branch 'siesta-constraints' into 'master' · 774c3b4b
  Andrew Rosen authored Nov 02, 2023
  774c3b4b
- Fix `SIESTA` calculator so that it raises `RuntimeError` for invalid `FixedLine` and `FixedPlane` · 37727122
  Yuji Ikeda authored Nov 02, 2023 and Andrew Rosen committed Nov 02, 2023
  
  37727122
- Merge branch 'configfile-revised-hackathon-oct-23' into 'master' · 99ee3a13
  Ask Hjorth Larsen authored Nov 02, 2023
  99ee3a13
- Reverting one import · 4244c205
  Andrey Sobolev authored Nov 02, 2023
  
  4244c205
- Merge branch 'master' of gitlab.com:ase/ase into configfile-revised-hackathon-oct-23 · e5b689a4
  Thomas Purcell authored Nov 02, 2023
  
  e5b689a4
- Taking imports out of tests · d473ca57
  Andrey Sobolev authored Nov 02, 2023
  
  d473ca57
- Add test for mpi run with sockets/new profiles · 87b8480b
  Thomas Purcell authored Nov 02, 2023
  87b8480b
- Fix SocketIO with genericFileIOCalc · a1c19371
  Thomas Purcell authored Nov 02, 2023
  a1c19371
- fix lint errors · e1019ab9
  Thomas Purcell authored Nov 02, 2023
  
  e1019ab9
- socketio now uses mpi · 4fc8e612
  Thomas Purcell authored Nov 02, 2023
  
  4fc8e612
- Bug Fix: AimsProfile · bedd3923
  Thomas Purcell authored Nov 02, 2023
  bedd3923
- Fix esspresso test · 2a32127d
  Thomas Purcell authored Nov 02, 2023
  2a32127d
- Merge branch '1335-fix-not-ordering-tiers' into 'master' · 7b70eddd
  Ask Hjorth Larsen authored Nov 02, 2023
  7b70eddd
- Fix lint errors · e18ea1e3
  Andrey Sobolev authored Nov 02, 2023
  
  e18ea1e3
- Removed debug string · bb2ad48b
  Andrey Sobolev authored Nov 02, 2023
  
  bb2ad48b
- Changed the way of getting the tiers correspondence to species; fixes #1335 · bf1eddf1
  Andrey Sobolev authored Nov 02, 2023
  
  bf1eddf1