Commits · master · Abhijeet / ase · GitLab

Apr 20, 2021
- Resolve issue #886 problem with reading charges, 1D shape of charge array updated lammpsrun.py · 4c43cb56
  Abhijeet authored Apr 20, 2021
  
  4c43cb56
- Resolve issue #886 problem with reading charges, 1D shape of charge array · 43324fa2
  Dhakane authored Apr 20, 2021
  
  43324fa2
Apr 19, 2021
- Merge branch 'fix-issue-857' into 'master' · e87c7706
  Ask Hjorth Larsen authored Apr 19, 2021
  e87c7706
- remove matscipy to avoid circular dependencies · 31d46a57
  James Kermode authored Apr 19, 2021
  
  31d46a57
- Merge branch 'fix-issue-850' into 'master' · 8c59fc61
  Ask Hjorth Larsen authored Apr 19, 2021
  8c59fc61
- remove unused imports · 4294a28c
  James Kermode authored Apr 19, 2021
  
  4294a28c
- remove Krylov optimiser for NEB and associated flakey test. Fix for #850 · 8eed5b51
  James Kermode authored Apr 19, 2021
  
  8eed5b51
Apr 18, 2021
- Merge branch 'SongChujun-master-patch-08735' into 'master' · 1817863a
  Ask Hjorth Larsen authored Apr 18, 2021
  1817863a
- Update diffusion.rst, update option for neb.traj. · bba33e18
  Chujun Song authored Apr 18, 2021
  
  bba33e18
- Merge branch 'flakes' into 'master' · e0bf1264
  Ask Hjorth Larsen authored Apr 18, 2021
  e0bf1264
- fix all E302 flakes in tests · ee7027e2
  Ask Hjorth Larsen authored Apr 18, 2021
  
  ee7027e2
- Merge branch 'deprecate-old-lattice-determination-function' into 'master' · d1d107de
  Ask Hjorth Larsen authored Apr 18, 2021
  d1d107de
- Merge branch 'fix-castep-tss-blocks' into 'master' · 9afe700b
  Ask Hjorth Larsen authored Apr 18, 2021
  9afe700b
- Fixed a bug when setting product blocks for castep TSS calculations · 6e9964ca
  Simone Sturniolo authored Apr 18, 2021 and Ask Hjorth Larsen committed Apr 18, 2021
  
  6e9964ca
Apr 17, 2021
- Merge branch 'filecache-more-safety' into 'master' · 97b61ae2
  Ask Hjorth Larsen authored Apr 17, 2021
  97b61ae2
- Update diffusion.rst, update option for nebplot from -xy to -share-x -share-y. · e505a308
  Chujun Song authored Apr 17, 2021
  
  e505a308
Apr 16, 2021
- deprecate old lattice determination function · db551813
  Ask Hjorth Larsen authored Apr 16, 2021
  
  db551813
- Merge branch 'fix-issue-860' into 'master' · c0e884c6
  Ask Hjorth Larsen authored Apr 16, 2021
  c0e884c6
- proposed fix for issue #857 · 56f6e0ca
  James Kermode authored Apr 16, 2021
  
  56f6e0ca
- reduce flakes · f9fe3044
  James Kermode authored Apr 16, 2021
  
  f9fe3044
- fix flake · 4c45f624
  James Kermode authored Apr 16, 2021
  
  4c45f624
- fix issue #860 · 6b829197
  James Kermode authored Apr 16, 2021
  
  6b829197
- Merge branch 'castep-factory' into 'master' · 02698c39
  Ask Hjorth Larsen authored Apr 16, 2021
  02698c39
- flakes · bd7b9858
  Ask Hjorth Larsen authored Apr 16, 2021
  
  bd7b9858
- Removed unnecessary CASTEP_COMMAND references · fd2f6874
  Simone Sturniolo authored Apr 16, 2021
  
  fd2f6874
- Depend on testing configuration not on production configuration of user. · fcf2a0bc
  Ask Hjorth Larsen authored Apr 16, 2021
  fcf2a0bc
- Removed superfluous file · 85f4f5b7
  Simone Sturniolo authored Apr 16, 2021
  
  85f4f5b7
- fix flakes · d72e506e
  Ask Hjorth Larsen authored Apr 16, 2021
  
  d72e506e
- silence warning · 07ec93ae
  Ask Hjorth Larsen authored Apr 16, 2021
  
  07ec93ae
- include castep module in coverage listing · 1852aec9
  Ask Hjorth Larsen authored Apr 16, 2021
  
  1852aec9
- raise RuntimeError rather than overwriting cache · d24e7e6a
  Ask Hjorth Larsen authored Apr 16, 2021
  
  d24e7e6a
- Made Castep testing independent of executable · 29557e1d
  Simone Sturniolo authored Apr 16, 2021
  
  29557e1d
- Merge branch 'more-cli-fixes' into 'master' · ec1c20a8
  Ask Hjorth Larsen authored Apr 16, 2021
  ec1c20a8
Apr 15, 2021
- add test of convert tool · 7ee82342
  Ask Hjorth Larsen authored Apr 15, 2021
  
  7ee82342
- clean up duplicated plotting code · 8b19c199
  Ask Hjorth Larsen authored Mar 10, 2021
  
  8b19c199
- Trying to restructure the CASTEP tests · a5e903c5
  Simone Sturniolo authored Apr 15, 2021
  
  a5e903c5
- split castep test up into small tests. Add CastepFactory for testing. Ensure... · 08447947
  Ask Hjorth Larsen authored Apr 15, 2021
  08447947
Apr 14, 2021
- Merge branch 'fix-file-handling' into 'master' · e278669d
  Ask Hjorth Larsen authored Apr 14, 2021
  e278669d
- be sure to declare that we plan to leave files · 60086fe3
  Ask Hjorth Larsen authored Apr 14, 2021
  
  60086fe3
- Merge branch 'xrdebye-more-test' into 'master' · e3c0921a
  Ask Hjorth Larsen authored Apr 14, 2021
  e3c0921a