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Created date
Move OpenMX to `ase.io`
!2556
· created
Nov 09, 2021
by
Shim JaeHwan
58
updated
Jan 31, 2022
Castep io write velocities into .cell file
!2562
· created
Nov 16, 2021
by
Tamas K. Stenczel
CASTEP
10
updated
Dec 06, 2021
ENH: Add velocity reading and writing to read_vasp and write_vasp
!2564
· created
Nov 16, 2021
by
skcarbon
Bugfix for fromdict(todict()) with constraints
!2574
· created
Nov 18, 2021
by
jvita
13
1
updated
Jan 28, 2022
ENH: Finite displacement Vibrations: separate generator / reader approach
3 of 5 checklist items completed
!2576
· created
Nov 19, 2021
by
Adam Jackson
Hackathon
69
updated
Feb 01, 2024
Draft: Add n2p2 fileIO calculator
!2581
· created
Nov 30, 2021
by
Michael Waters
updated
Oct 11, 2022
Draft: Vasp changes from hackathon
!2588
· created
Dec 09, 2021
by
Ask Hjorth Larsen
VASP
2
updated
Nov 06, 2023
Avoid saving calculator parameters to trajectories
!2607
· created
Jan 10, 2022
by
Ask Hjorth Larsen
8
updated
Jan 11, 2022
Draft: Updates for DFTB+ calculator achieved during ASE/Fireworks workshop
!2618
· created
Jan 21, 2022
by
Simon Wengert
12
updated
Jul 09, 2023
Add get_mass_density()
!2619
· created
Jan 21, 2022
by
Nils Holle
5
1
updated
Apr 26, 2022
Added a constraint to fix the center of mass of a subset
!2621
· created
Jan 24, 2022
by
Karen Fidanyan
7
2
updated
Dec 24, 2023
BUG: Quick fixes for two bugs in the Amber calculator:
!2622
· created
Jan 26, 2022
by
Nicholas Hine
2
updated
Jan 26, 2022
Fix siesta pynao raman calculator
!2624
· created
Jan 28, 2022
by
marc barbry
10
Approved
updated
May 26, 2022
ENH: add more polarizability and red. electronegativity values
!2628
· created
Jan 31, 2022
by
Kevin Jablonka
1
updated
Apr 07, 2022
improved centering of atomic structures that cross the periodic boundaries
!2637
· created
Feb 11, 2022
by
Richard Jana
3
updated
Mar 31, 2022
Added support for output block in octopus code version 11+
!2641
· created
Feb 14, 2022
by
Sam Broderick
1
1
Approved
updated
Feb 15, 2022
Some calculators may wish to adjust reset() behaviour
!2642
· created
Feb 15, 2022
by
Alexander Tygesen
7
updated
Feb 16, 2022
ASE GUI Modify - Switching atomic indices
!2649
· created
Feb 22, 2022
by
Igor Kowalec
1
updated
Feb 22, 2022
Draft: Add intercalated
!2650
· created
Feb 22, 2022
by
Stefano Americo
defect-setup-utils
1
updated
Jul 04, 2022
Deprecate the use of `master=True` argument and pass communicators around instead
!2651
· created
Feb 23, 2022
by
Gaël Donval
39
updated
Mar 07, 2022
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