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Created date
ENH: add the constraint FixExternals to ase.constraints.py
!3017
· created
Sep 13, 2023
by
kirkbadger18
review-needed
32
updated
Apr 29, 2024
Add functionality to write image flags to `write_lammps_data`
!3016
· created
Sep 08, 2023
by
Yuji Ikeda
Merged
2
updated
Sep 28, 2023
Fix `view_ngl` to accept the `data` argument
!3015
· created
Sep 06, 2023
by
Yuji Ikeda
Merged
1
updated
Sep 16, 2023
Fix Nose-Hoover initialisation bug when externalstress=None.
!3014
· created
Sep 06, 2023
by
Ziyang HU
Merged
1
updated
Sep 19, 2023
DLP4 IO Cleanup
!3013
· created
Sep 05, 2023
by
Jacob Wilkins
Merged
10
Approved
updated
Sep 10, 2023
BUG: Frederiksen method of Vibrations is ignored
!3012
· created
Sep 04, 2023
by
Gianluca Levi
Merged
11
2
Approved
updated
Sep 10, 2023
increase CI verbosity; mark eam test as "lite"
!3011
· created
Sep 04, 2023
by
Ask Hjorth Larsen
Merged
updated
Sep 04, 2023
we no longer depend on pytest-mock
!3010
· created
Sep 04, 2023
by
Ask Hjorth Larsen
Merged
updated
Sep 04, 2023
Remove Materials Project VASP setups
!3009
· created
Sep 02, 2023
by
Andrew Rosen
Merged
3
updated
Sep 06, 2023
DOC: Sort scripts for execution in sphinx
!3008
· created
Sep 01, 2023
by
Michael Walter
Merged
5
updated
Sep 18, 2023
BUG: Update espresso.py to fix parsing bug when nkpts>=100000
!3007
· created
Sep 01, 2023
by
Dionysios Sema
Merged
5
updated
Oct 23, 2023
Set keep_alive=True by default in LAMMPSlib calculator
!3006
· created
Aug 31, 2023
by
Chuck Witt
Merged
8
2
Approved
updated
Oct 13, 2023
Gallery example tuning povray with bonds
!3005
· created
Aug 24, 2023
by
Michael Waters
Merged
4
updated
Jan 29, 2024
Modify to use LAMMPS EAM potentials in ase-datafiles for testing
!3004
· created
Aug 24, 2023
by
Yuji Ikeda
Merged
updated
Sep 04, 2023
require at least matplotlib 3.3
!3003
· created
Aug 23, 2023
by
Ask Hjorth Larsen
Merged
updated
Aug 23, 2023
BUG: Fix a typo (fields(_) should be fields[_]) in _read_atoms_section.
!3002
· created
Aug 23, 2023
by
Akihiro Nagoya
Merged
2
1
updated
Sep 20, 2023
Refactor Brillouin zone plotting function
!3001
· created
Aug 22, 2023
by
Ask Hjorth Larsen
Merged
1
updated
Aug 23, 2023
Add port to socketio-parameters
!3000
· created
Aug 22, 2023
by
Thomas Purcell
simplify-socketio-creation
Merged
1
updated
Aug 22, 2023
More straightforward creation of socketio calculators
!2999
· created
Aug 22, 2023
by
Ask Hjorth Larsen
Merged
5
updated
Sep 04, 2023
ase gui "reciprocal" option now plots default band path
!2998
· created
Aug 21, 2023
by
Ask Hjorth Larsen
Merged
updated
Aug 22, 2023
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