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Priority
Modify vasp.py for fixing issue #1021
!3033
· created
Oct 03, 2023
by
WANG Lidong
Closed
5
updated
Oct 16, 2023
run `isort .` on the repo
!3027
· created
Sep 21, 2023
by
Andrew Rosen
Closed
updated
Sep 21, 2023
BUG: Update file dftb.py to fix DFTB+ calculator error in dipole moment output reader
!2973
· created
Jul 26, 2023
by
Louie Slocombe
Easy
tests-needed
Closed
3
1
updated
Nov 17, 2023
Strip all trailing whitespace
!2969
· created
Jul 24, 2023
by
Richard Barnes
Closed
11
updated
Oct 22, 2023
ENH: Fix all return nones
!2966
· created
Jul 24, 2023
by
Richard Barnes
Closed
updated
Jul 24, 2023
Add and apply isort to pre-commit and CI
!2964
· created
Jul 23, 2023
by
Richard Barnes
Closed
21
1
updated
Oct 22, 2023
ENH: Add more type annotations
!2961
· created
Jul 20, 2023
by
Richard Barnes
Closed
40
updated
Oct 23, 2023
ENH: Tests return None
!2960
· created
Jul 20, 2023
by
Richard Barnes
Closed
12
updated
Oct 24, 2023
Raise a `NotImplementedError` when trying to use `set` of `GenericFileIOCalculator`
!2958
· created
Jul 18, 2023
by
Andrew Rosen
Closed
2
updated
Jul 18, 2023
Make `directory` an updatable property of the `GenericFileIOCalculator`
!2954
· created
Jul 16, 2023
by
Andrew Rosen
Closed
updated
Jul 17, 2023
Correct the stdout for SocketIOCalculators using GenericFileIOCalculator bases
!2930
· created
Jun 30, 2023
by
Thomas Purcell
Closed
5
updated
Aug 22, 2023
Fixes issue of ASE optimizers not respecting steps=0.
!2921
· created
Jun 28, 2023
by
Ugo Nwosu
Closed
4
updated
Jun 29, 2023
DRAFT: Implement the Calculation of Hubbard U Parameters via the Linear Response Method
!2920
· created
Jun 27, 2023
by
Ugo Nwosu
Closed
2
updated
Jul 25, 2023
Merge branch ase-Conquest
!2918
· created
Jun 20, 2023
by
Lionel Alexandre Truflandier
Closed
updated
Jun 29, 2023
Add wyckoff analysis/generation code
!2914
· created
Jun 11, 2023
by
Seán Kavanagh
Closed
11
1
updated
Apr 12, 2024
Draft: Ensure Gaussian calculator works for `len(atoms) > 50`
!2909
· created
Jun 01, 2023
by
Andrew Rosen
review-needed
Closed
21
updated
Dec 20, 2023
ENH: atom names, residue names and residue numbers added to the pdb writer.
!2902
· created
May 26, 2023
by
Daniel Sucerquia Gaviria
Closed
updated
May 30, 2023
Config revised related.
!2898
· created
May 19, 2023
by
Mads-Peter Verner Christiansen
configfile-revised
review-needed
Closed
1
updated
Nov 02, 2023
Fix cube by oliver lee
!2889
· created
Apr 30, 2023
by
Peter KOVAL
Closed
updated
Apr 30, 2023
Draft: BUG: Revert model refresh change
!2883
· created
Apr 26, 2023
by
ilia-nikiforov-umn
Closed
8
1
updated
Apr 27, 2023
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