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Priority
Draft: Register external IO formats only if needed
!2742
· created
Jul 25, 2022
by
Tuomas Rossi
Closed
8
updated
Aug 23, 2023
[ABINIT] Modification of the calculator
!2739
· created
Jul 21, 2022
by
Aloïs Castellano
Closed
25
updated
Mar 22, 2023
Add deprecation warnings to Fleur Calculator module
!2725
· created
Jul 14, 2022
by
henning_j
Closed
2
1
updated
Jul 20, 2022
Fix the tutorial (apparently some lines were added and the references were not updated)
!2721
· created
Jul 04, 2022
by
Sam Broderick
Documentation
Easy
Closed
4
updated
Aug 16, 2022
Adding strings in the ASE GUI status bar
!2717
· created
Jun 26, 2022
by
Geoffrey Weal
Closed
updated
Jun 26, 2022
Added support for parsing cube files containing label information and/or multiple densities
!2710
· created
Jun 08, 2022
by
Oliver Lee
Closed
2
updated
May 03, 2023
ase.db: Remove unused, undocumented "serial" keyword
!2708
· created
Jun 07, 2022
by
Ask Hjorth Larsen
Closed
2
updated
Aug 30, 2022
Clarifying how ASE deals with disordered atoms when reading in .cif files
!2707
· created
Jun 01, 2022
by
Geoffrey Weal
Closed
1
updated
Jun 26, 2022
Clarifying how ASE deals with disordered atoms when reading in .cif files
!2706
· created
Jun 01, 2022
by
Geoffrey Weal
Closed
1
updated
Jun 01, 2022
Clarifying how ASE deals with disordered atoms when reading in .cif files
!2704
· created
May 29, 2022
by
Geoffrey Weal
Closed
1
updated
May 31, 2022
Clarifying how ASE deals with disordered atoms when reading in .cif files
!2703
· created
May 29, 2022
by
Geoffrey Weal
Closed
2
updated
May 29, 2022
Update to cif.py: Clarifying how disordered atoms are read from cif files by ASE
!2701
· created
May 27, 2022
by
Geoffrey Weal
Closed
updated
May 28, 2022
BUG: Fix steps keyword in optimize so steps=0 works.
!2688
· created
May 03, 2022
by
Andrew Peterson
Closed
3
updated
Jul 10, 2023
Fix DFTB+ `read_results()` bug where the `atoms` object is not read in
!2683
· created
Apr 17, 2022
by
Andrew Rosen
Closed
2
updated
Apr 17, 2022
Added constraints.FixSphere
!2673
· created
Mar 26, 2022
by
David M. Rogers
stale
tests-needed
Closed
1
updated
Oct 22, 2023
Update ase/atoms.py to avoid error when the index is empty
!2654
· created
Mar 01, 2022
by
wang laosi
Closed
updated
Mar 01, 2022
Update input.py for octopus, since octopus requires block format as of version 11.
!2638
· created
Feb 11, 2022
by
Sam Broderick
Closed
Approved
updated
Feb 14, 2022
Don't force engrad in ORCA simpleinput for relaxations with internal ORCA optimizers
!2635
· created
Feb 08, 2022
by
Andrew Rosen
Closed
2
updated
May 25, 2022
ENH: Orca calculator can now read dipole moments
!2623
· created
Jan 26, 2022
by
Nicholas Hine
Closed
5
updated
Jul 11, 2023
ENH: Add RESCU+ calculator class
!2612
· created
Jan 12, 2022
by
Vincent Michaud-Rioux
Closed
2
updated
Sep 06, 2022
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