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Created date
Update Kim commands for lammps
!3026
· created
Sep 19, 2023
by
Yannick Couzinié
0
updated
Sep 19, 2023
BUG: fix cell gradient in `ExpCellFilter`
!3024
· created
Sep 18, 2023
by
Kohei Shinohara
3.23.0
4
15
updated
Sep 22, 2023
Support dipole moments in ORCA
!3020
· created
Sep 14, 2023
by
Jakub Fojt
8
updated
Sep 20, 2023
Extend test for `fractional` in `write_gen`
!3019
· created
Sep 14, 2023
by
Yuji Ikeda
0
updated
Sep 19, 2023
Allow extra whitespace in NWChem output
!3018
· created
Sep 14, 2023
by
Jakub Fojt
Approved
14
updated
Sep 21, 2023
ENH: add the constraint FixExternals to ase.constraints.py
!3017
· created
Sep 13, 2023
by
kirkbadger18
2
updated
Sep 21, 2023
Add functionality to write image flags to `write_lammps_data`
!3016
· created
Sep 08, 2023
by
Yuji Ikeda
1
updated
Sep 20, 2023
BUG: Update espresso.py to fix parsing bug when nkpts>=100000
!3007
· created
Sep 01, 2023
by
Dionysios Sema
5
updated
Sep 21, 2023
Set keep_alive=True by default in LAMMPSlib calculator
!3006
· created
Aug 31, 2023
by
Chuck Witt
1
5
updated
Sep 05, 2023
Gallery example tuning povray with bonds
!3005
· created
Aug 24, 2023
by
Michael Waters
0
updated
Sep 20, 2023
ENH: Handle multiple EON .con files (`ase.io.writer`)
!2982
· created
Aug 02, 2023
by
Rohit Goswami
1
updated
Sep 21, 2023
Additional functionality in calc turbomole/parameters
!2979
· created
Aug 01, 2023
by
Sebastian Schwan
1
updated
Sep 21, 2023
New interface for the ONETEP code
!2975
· created
Jul 28, 2023
by
TomD
1
43
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
1
2
updated
Sep 21, 2023
Strip all trailing whitespace
!2969
· created
Jul 24, 2023
by
Richard Barnes
10
updated
Aug 11, 2023
Add and apply isort to pre-commit and CI
!2964
· created
Jul 23, 2023
by
Richard Barnes
1
20
updated
Sep 21, 2023
ENH: Add more type annotations
!2961
· created
Jul 20, 2023
by
Richard Barnes
39
updated
Aug 25, 2023
ENH: Tests return None
!2960
· created
Jul 20, 2023
by
Richard Barnes
11
updated
Aug 02, 2023
BUG: add KP_Enter bindings along with Return ones (GUI)
!2959
· created
Jul 20, 2023
by
Théo Cavignac
0
updated
Sep 19, 2023
Draft: QE IO improvements
!2953
· created
Jul 16, 2023
by
Anubhab Haldar
0
updated
Jul 16, 2023
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