Merge requests · ase / ase

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
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
updated Jul 16, 2023