-
Test of VASP INCAR writing 2 of 4 checklist items completed!3116
- Merged
- 5
updated -
- Merged
- 16
- 2
- Approved
updated -
- Merged
- 36
- 5
updated -
Modify the default multiplicity to be None in `CP2K` calculator 3 of 4 checklist items completed!3112
- Merged
- 6
updated -
Improved handling/test of calculator commands 2 of 3 checklist items completed!3140
- Merged
- 3
updated -
- Merged
- 10
updated -
require python3.8 and somewhat newer libs 1 of 4 checklist items completed!3127
- Merged
- 4
updated -
Allow for `Dftb()` without an environment varibale 2 of 4 checklist items completed!3131
- Merged
- 4
updated -
Non-sense behavior from "restart" option in Optimizer class 0 of 4 checklist items completed!3135
- Merged
- 1
updated -
Run `pyupgrade --py38-plus` 1 of 3 checklist items completed!3132updated
-
Revert prior commit 1 of 4 checklist items completed!3130updated
-
Emergency bugfix for `profile=None` 1 of 4 checklist items completed!3128updated
-
Small refactor on `Siesta` and its tests 0 of 4 checklist items completed!3125
- Merged
- 1
updated -
specify mode keyword explicitly; this is required for new GPAW 1 of 4 checklist items completed!3126updated
-
- Merged
- 1
updated -
Fix `SIESTA` calculator so that it raises `RuntimeError` for invalid `FixedLine` and `FixedPlane` 4 of 4 checklist items completed!3123
- Merged
- 1
updated -
- Merged
- 1
- 1
updated -
Enable gitlab test coverage visualization with xml coverage report. 2 of 4 checklist items completed!3107
- Merged
- 8
updated