Commits · master · materials-modeling / storq · GitLab

Oct 23, 2024
- Merge branch 'fix-compilation-of-documentation' into 'master' · d87d788e
  Paul Erhart authored Oct 23, 2024
  d87d788e
- Fix compilation of documentation in CI · c5266685
  Paul Erhart authored Oct 23, 2024
  
  c5266685
Sep 02, 2024
- Fixed kpoints from INCAR · 04d3b853
  Pernilla Tanner authored Sep 02, 2024
  
  04d3b853
Aug 28, 2024
- Fixed reading kpoints settings from INCAR · 91a1939d
  Pernilla Ekborg-Tanner authored Aug 28, 2024
  
  91a1939d
Feb 20, 2023
- Fixed warning equality operator · abb23aca
  Pernilla Tanner authored Feb 20, 2023
  
  abb23aca
Feb 07, 2023
- Fixed ASE warning · a656ddc1
  Pernilla Tanner authored Feb 07, 2023
  
  a656ddc1
Mar 25, 2022
- Merge branch '23-bug-unable-to-parse-incar-files-created-by-pymatgen' into 'master' · bcff2e8d
  Pernilla Ekborg-Tanner authored Mar 25, 2022
  bcff2e8d
- BUG: Fixed bugs related to the parsing of INCAR files with boolean values as well as MAGMOM. · a855f600
  Joakim Brorsson authored Mar 25, 2022 and Pernilla Ekborg-Tanner committed Mar 25, 2022
  
  a855f600
Apr 06, 2021
- Merge branch '22-bug-lwave-and-lcharg-are-always-false' into 'master' · 459c9101
  Joakim Löfgren authored Apr 06, 2021
  459c9101
Oct 11, 2020
- BUG: Fixed bug in the Vasp class, which meant that it was not possible to set... · bc9ebcdd
  Joakim Brorsson authored Oct 11, 2020
  bc9ebcdd
Oct 10, 2020
- BUG: Fixed bug that prevented the user to set LWAVE and LCHARG. · 9cd658d4
  Joakim Brorsson authored Oct 10, 2020
  
  9cd658d4
Aug 12, 2020
- Merge branch '21-error-when-writing-list-of-k-points' into 'master' · 342727ef
  Paul Erhart authored Aug 12, 2020
  342727ef
Aug 08, 2020
- BUG: Fixed bug in write_kpoints() function. · 0416d83f
  Joakim Brorsson authored Aug 08, 2020
  
  0416d83f
Apr 27, 2020
- Merge branch... · c2b0a6f1
  Joakim Löfgren authored Apr 27, 2020
  c2b0a6f1
Mar 22, 2020
- ENH: Updated the code so that pre-run commands can be supplied · 8335faba
  Joakim Brorsson authored Mar 22, 2020
  
  8335faba
Mar 19, 2020
- MAINT: stop resource_manager from expanding nodes flag to core count · dda497f7
  Joakim Löfgren authored Mar 19, 2020
  
  dda497f7
Mar 18, 2020
- ENH: added ISIF=2 case in relaxer · f6a28e04
  Pernilla Ekborg-Tanner authored Mar 18, 2020
  
  f6a28e04
- MAINT: added print of sbatch-command to standard output · 8af815ca
  Pernilla Ekborg-Tanner authored Mar 18, 2020
  
  8af815ca
Mar 17, 2020
- MAINT: temporary fix for reading atoms after crashed run · 079006d4
  Pernilla Ekborg-Tanner authored Mar 17, 2020
  
  079006d4
Mar 16, 2020
- MAINT: minor fix · cd667eed
  Pernilla Ekborg-Tanner authored Mar 16, 2020
  
  cd667eed
- MAINT: added try/catch when reading CONTCAR to avoid error with empty CONTCARs · cff71fb0
  Pernilla Ekborg-Tanner authored Mar 16, 2020
  
  cff71fb0
Jan 30, 2020
- BUG: Changed RunTimeError to RuntimeError on two occurances · 9020496e
  Pernilla Tanner authored Jan 30, 2020
  
  9020496e
Dec 13, 2019
- MAINT: added support for slightly older ase 3.17.0 · cccdd1fe
  joalof authored Dec 13, 2019
  
  cccdd1fe
Dec 12, 2019
- MAINT: updated requirements · a6153aa6
  joalof authored Dec 12, 2019
  
  a6153aa6
- BUG: fixed a bug where setups were overwritten by old params. · b67d8ca6
  joalof authored Dec 12, 2019
  
  b67d8ca6
- BUG: Fixed several bugs related to setups, magmoms and ldau · 3b7d3465
  joalof authored Dec 12, 2019
  
  3b7d3465
- BUG: fixed typo in read_batchconf · 4ca11fa5
  joalof authored Dec 12, 2019
  
  4ca11fa5
- ENH: Added optional env variable for custom config locations, resolves issues on cray systems · bd316938
  joalof authored Dec 12, 2019
  
  bd316938
Nov 28, 2019
- BUG: fixed when writing kpoints with spacing. Closes #18 · d65880fa
  joalof authored Nov 28, 2019
  
  d65880fa
Nov 17, 2019
- Updated __init__.py · a4432f32
  Paul Erhart authored Nov 17, 2019
  
  a4432f32
Nov 11, 2019
- BUG: fixed bugs with magmom and verified behavior /fixed bug with vdw kernel... · 09651ec3
  joalof authored Nov 11, 2019
  09651ec3
Oct 30, 2019
- BUG/STY: fixed missing imports, formatting. · 816ca528
  joalof authored Oct 30, 2019
  
  816ca528
- ENH: migrated remaning non-cli code to pathib · c487941c
  joalof authored Oct 30, 2019
  
  c487941c
- ENH: partially migrated to pathlib in vasp modules · 4b0cb6cd
  joalof authored Oct 30, 2019
  
  4b0cb6cd
Oct 29, 2019
- Merge with consistent-change-detection · 71b5fe8f
  joalof authored Oct 29, 2019
  
  71b5fe8f
- MAINT: cleanup before merge · f1942a2c
  joalof authored Oct 29, 2019
  
  f1942a2c
- ENH: put relax() under state_engine · f8f9e8de
  joalof authored Oct 29, 2019
  
  f8f9e8de
- BUG: fixed bug in __init__ · e81e0a36
  joalof authored Oct 29, 2019
  
  e81e0a36
Oct 28, 2019
- BUG: fixed bugs in relaxer. · 0168a85c
  joalof authored Oct 29, 2019
  
  0168a85c
- BUG: fixed bugs in tools and readers · e0c33a95
  joalof authored Oct 28, 2019
  
  e0c33a95