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Created date
Draft: Implemented a new Vasp Calculator based on GenericFileIOCalculator
!2865
· created
Mar 24, 2023
by
Michael Wolloch
VASP
56
4
updated
Jan 03, 2024
Calculator refactor/octopus
!2862
· created
Mar 23, 2023
by
Alex Buccheri
Octopus
10
updated
Mar 25, 2023
Kpoints classes for regular grids
!2859
· created
Mar 22, 2023
by
Adam Jackson
Hackathon
9
2
updated
Apr 26, 2024
Draft: Generic calculator for castep
!2848
· created
Mar 20, 2023
by
Ask Hjorth Larsen
CASTEP
Hackathon
8
updated
May 05, 2023
clean up the gpaw match magic test
!2847
· created
Mar 20, 2023
by
Ask Hjorth Larsen
updated
Mar 20, 2023
manage charges in lammpslib calcualtor
!2846
· created
Mar 17, 2023
by
yury-lysogorskiy1
updated
Mar 17, 2023
Fix to load QM9 database
!2840
· created
Feb 19, 2023
by
Jan Janssen
3
updated
Oct 22, 2023
ENH: Add Calculator for QUICK
!2837
· created
Feb 13, 2023
by
akhilshajan
1
1
updated
Mar 27, 2023
ase.io.nwwrite: NWChem memory keyword placement
!2830
· created
Feb 01, 2023
by
Shinae Kim
BUG: fixes overlapping atoms issue in ase.build.root.py
!2829
· created
Jan 28, 2023
by
tjwolter
ENH: Minima hopping keywords to local optimizer.
!2827
· created
Jan 23, 2023
by
Andrew Peterson
review-needed
Approved
updated
Oct 24, 2023
ENH: Introduce optimization maxsteps for MHM
!2821
· created
Dec 20, 2022
by
Logan Ward
1
updated
Feb 01, 2023
BUG/ENH really randomly orient attached molecule
!2820
· created
Dec 19, 2022
by
Michael Walter
updated
Dec 19, 2022
BUG: Set color map name when changing
!2814
· created
Dec 07, 2022
by
Michael Walter
updated
Oct 30, 2023
Show all items from the info dict in the Quick Info window
!2810
· created
Dec 04, 2022
by
Pavel V Stishenko
Draft: Add draft interface of layer groups to ASE
!2796
· created
Nov 06, 2022
by
Mikael Kuisma
updated
Nov 06, 2022
Draft: Fixes for MCLC lattice recognition
!2792
· created
Oct 26, 2022
by
Ask Hjorth Larsen
4
updated
Apr 12, 2024
Update HarmonicPlusLennardJones calculator in GA molecular crystal tutorial
!2785
· created
Oct 18, 2022
by
Maxime Van den Bossche
ENH: Set Atom Tags in General Surface Creation
!2773
· created
Sep 23, 2022
by
Patrick Melix
5
updated
Jan 26, 2024
Draft: Gaussian GenericFileIO
!2760
· created
Aug 30, 2022
by
Juraj Ovčar
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