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Created date
BUG: Modified ase.io.sdf for stable reading of SD files with >= 100 atoms
!1901
· created
Jun 05, 2020
by
cisert
Closed
7
updated
Aug 09, 2020
ENH: Add `heat_flux` to `calculators.calculator.all_properties`
!1897
· created
Jun 01, 2020
by
Marcel
Closed
12
1
updated
Jun 02, 2020
MAINT: check if properties are implemented in LennardJones
!1889
· created
May 25, 2020
by
Florian Knoop
Closed
3
updated
May 26, 2020
WIP: ENH Lennard-Jones Calculator with virial stress and atomic energies
0 of 3 checklist items completed
!1876
· created
May 12, 2020
by
Marcel
Closed
2
1
updated
May 14, 2020
WIP preconditioned implementation of NEB and String MEP search methods
!1874
· created
May 12, 2020
by
James Kermode
Closed
1
updated
Sep 25, 2020
New-style properties for atoms.numbers, positions
!1871
· created
May 10, 2020
by
Ask Hjorth Larsen
Closed
1
updated
Aug 09, 2020
WIP: Use DummyMPI by default
!1868
· created
May 07, 2020
by
Jens Jørgen Mortensen
Closed
13
updated
Nov 02, 2023
Adding MuST calulator to ASE
!1853
· created
Apr 23, 2020
by
Amish Chovatiya
Closed
39
updated
Oct 10, 2021
WIP: Rneb
!1843
· created
Apr 17, 2020
by
Felix Tim Bölle
Closed
updated
Apr 17, 2020
More static type declarations
!1837
· created
Apr 13, 2020
by
Ask Hjorth Larsen
Closed
2
updated
May 27, 2020
BUG: Fix Mismatch of Atoms object error in GPAW
!1819
· created
Apr 03, 2020
by
Jussi Enkovaara
Closed
17
updated
May 05, 2020
Rneb
!1818
· created
Apr 02, 2020
by
Felix Tim Bölle
Closed
1
updated
Apr 02, 2020
Dev
!1816
· created
Apr 01, 2020
by
felipe zapata
Closed
updated
Apr 01, 2020
Xtp spectrum calculator
!1814
· created
Mar 29, 2020
by
Bjoern Baumeier
Closed
updated
Mar 29, 2020
WIP: Vasp testing
!1813
· created
Mar 28, 2020
by
Alexander Tygesen
VASP
Closed
39
1
updated
Oct 18, 2020
ENH: Added ensemble energies support to atoms.py / calculator.py / socketio.py
!1790
· created
Mar 19, 2020
by
Gabriel S. Gusmão
Closed
8
updated
Mar 19, 2020
WIP: Resolve "BUG: `read_aims_output` does not parse aims output files correctly if the socket was used"
!1780
· created
Mar 11, 2020
by
Florian Knoop
Closed
2
updated
Mar 11, 2020
WIP: Tests: fix pipeline and warnings
!1770
· created
Mar 06, 2020
by
Ask Hjorth Larsen
Closed
1
updated
Mar 22, 2020
Proposed fix for issues #474 and #577
!1755
· created
Mar 02, 2020
by
James Kermode
Closed
54
updated
Mar 09, 2020
Conditionally enabling/disabling the show forces and show velocities toggles in the GUI
!1750
· created
Feb 29, 2020
by
Peter KOVAL
Closed
4
updated
Aug 08, 2020
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