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Remove hardcoded worlds and world.barriers from optimize 4 of 4 checklist items completed!3287
- Merged
- 17
updated -
Add the missing `todict()` method on `FixSymmetry` 4 of 4 checklist items completed!3286updated
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raise ValueError if one tries to write 'True' or 'False' in a kvp to a db 2 of 4 checklist items completed!3285
- Merged
- 1
updated -
Implementation of FIRE2.0 and ABCFIRE 3 of 4 checklist items completed!3284
- Merged
- 19
- 1
updated -
Make atoms-wrapper for counting steps optimizable 0 of 4 checklist items completed!3283
- Merged
- 1
updated -
BUG: fix DFTB+ 24.1 compatibility #1438 1 of 4 checklist items completed!3282
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attempt to fix windows failure 0 of 4 checklist items completed!3281updated
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!3280
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Further Siesta refactoring steps 0 of 3 checklist items completed!3279
- Merged
- 7
updated -
Extract most of siesta fdf processing as standalone features 1 of 4 checklist items completed!3278
- Merged
- 1
updated -
Draft: make npt to work with both upper and lower triangular matrices 0 of 4 checklist items completed!3277
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Siesta output reader 0 of 4 checklist items completed!3276
- Merged
- 1
updated -
CIF: Fix handling of spacegroups with quotation marks 2 of 4 checklist items completed!3275
- Merged
- 3
updated -
Bump to scipy 1.6.0; fix deprecation using cumulative_trapezoid 0 of 4 checklist items completed!3274
- Merged
- 1
updated -
More siesta tests in lite job 0 of 4 checklist items completed!3273
- Merged
- 1
updated -
Remove legacy Siesta 3.2/BaseSiesta 0 of 4 checklist items completed!3272
- Merged
- 1
updated -
Siesta: Remove more fluff ("allowed" parameters) 1 of 4 checklist items completed!3271updated
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Siesta: Remove fortranfile stuff 3 of 4 checklist items completed!3270
- Merged
- 2
updated -
Remove unused/broken-in-siesta5 code 3 of 4 checklist items completed!3269
- Merged
- 1
updated -
Update TURBOMOLE calculator 2 of 4 checklist items completed!3268