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Created date
Adding tethered_indices option to NEB interpolation
!2753
· created
Aug 15, 2022
by
Shuang "Shaun" Han
3
updated
Aug 29, 2022
Log ode12r failure message in NEB optimizer
!2752
· created
Aug 08, 2022
by
afonari
1
1
updated
Aug 16, 2022
Bug catching in ase/md/nptberendsen.py
!2744
· created
Jul 29, 2022
by
VvVLzy
1
updated
Jul 29, 2022
MAINT: Tidy up new CASTEP mass handling
!2722
· created
Jul 05, 2022
by
Adam Jackson
CASTEP
Easy
updated
Jul 08, 2022
Draft: Towards decoupling Wannier class from calculators
!2719
· created
Jun 30, 2022
by
Ask Hjorth Larsen
Draft: Fix DOSCollection.__add__ type hint
!2716
· created
Jun 24, 2022
by
Jens Jørgen Mortensen
5
updated
Jul 08, 2022
BUG: write gpmin restart json in w mode
!2714
· created
Jun 17, 2022
by
Lance Kavalsky
MPI Communicator is not JSON serializable
!2705
· created
May 31, 2022
by
Jan Janssen
5
updated
Jun 23, 2022
Fix read_espresso_in magmoms
!2700
· created
May 27, 2022
by
Anubhab Haldar
4
updated
Oct 23, 2023
Adding ability to change edgecolors and linewidths
!2694
· created
May 13, 2022
by
Rose K. Cersonsky
updated
May 13, 2022
Draft: add type annotations to (Base)Calculator
!2691
· created
May 06, 2022
by
Tobias Pfeiffer
Documentation
Fundamental
8
updated
May 10, 2022
Add subtract reference feature to band structure console tool
!2689
· created
May 04, 2022
by
Anubhab Haldar
updated
May 04, 2022
Fix bug: make the energy got by vasprun.xml same as OUTCAR
!2685
· created
Apr 25, 2022
by
wang laosi
4
updated
Apr 26, 2022
ENH: Added scine_sparrow calculator.
!2674
· created
Mar 26, 2022
by
David M. Rogers
2
updated
Oct 04, 2022
fix force_temperature (temperature rescaling)
!2667
· created
Mar 21, 2022
by
Gaël Donval
1
updated
Mar 24, 2022
Fix huge Values in XCrySDen Files
!2666
· created
Mar 17, 2022
by
Daniel Bremer
3
updated
Oct 24, 2022
Calculators for the SPHInX DFT code and spin-space averaging (SSA) methods
!2657
· created
Mar 02, 2022
by
Noam Bernstein
4
updated
Apr 11, 2022
Feature: new calculator for RuNNer (Runner Neural Network Energy Representation)
11 of 11 checklist items completed
!2656
· created
Mar 02, 2022
by
Alexander Knoll
7
updated
Mar 21, 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
Draft: Add intercalated
!2650
· created
Feb 22, 2022
by
Stefano Americo
defect-setup-utils
1
updated
Jul 04, 2022
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