-
Fix `windows-test` pipeline 1 of 1 checklist item completed!3357
- Merged
- 2
updated -
Updated gaussian.py so it can read Gaussian input files containing fragments without error message (fragment information is not read in though) 3 of 4 checklist items completed!3356
-
Support dipole moments in ORCA (taken over !3020) 2 of 2 checklist items completed!3355
-
Draft: Rewrite of the LAMMPS text reader to fix poor performance (especially when indexing) 3 of 3 checklist items completed!3354
-
Fix argument name error for `read_bands` in the CASTEP calculator introduced in !3349 1 of 1 checklist item completed!3353
- Merged
- 2
updated -
Support `FixAtoms` constraints with the `Vibrations` class 4 of 4 checklist items completed!3352
- Merged
- 2
- 1
- Approved
updated -
Add support for writing bond information in Lammps data files 3 of 3 checklist items completed!3351
-
Bussi thermostat implementation 0 of 4 checklist items completed!3350
-
MAINT: Add test for `ase.io.castep.read_bands` 3 of 3 checklist items completed!3349
- Merged
- 3
- Approved
updated -
Draft: Cp2k shell timeout 0 of 4 checklist items completed!3348
-
Clarify cp2k prints 4 of 4 checklist items completed!3347updated
-
MAINT: Fix `pytest.PytestRemovedIn9Warning` since pytest 8.2.0 1 of 1 checklist item completed!3346
- Merged
- 1
updated -
BUG: aims parser for spin coll. calculation + MD_light 3 of 4 checklist items completed!3345
- Merged
- 6
- 1
updated -
Draft: More flexible command handling 0 of 4 checklist items completed!3343 3.23.0
-
non collinear magmom and magmoms for vasp outcar 3 of 4 checklist items completed!3342
- Merged
- 3
updated -
Add ability to send positions to CP2K via file 6 of 6 checklist items completed!3341
- Merged
- 10
updated -
!3340
-
Implement arbitrary k-points for espresso calculator 4 of 4 checklist items completed!3339
-
BUG: avoid parsing unsupported singlepoint properties 2 of 4 checklist items completed!3338