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Updated date
ENH: Speed up get_homo_lumo method
!2824
· created
Jan 12, 2023
by
Benjamin Heckscher Sjølin
Merged
1
updated
Jan 12, 2023
BUG: Dftb result reading fix
!2819
· created
Dec 15, 2022
by
Michael Walter
Merged
9
updated
Dec 15, 2022
Add monkhorst pack method, which utilizes an actual physical metric
!2811
· created
Dec 05, 2022
by
Mikael Kuisma
Merged
11
1
updated
Dec 14, 2022
Throw an error when aims calculations failed in the preamble
!2812
· created
Dec 06, 2022
by
Thomas Purcell
Merged
9
1
updated
Dec 13, 2022
Gulp library in input file
!2815
· created
Dec 09, 2022
by
Zeyuan Tang
Merged
1
updated
Dec 09, 2022
Pass os.environ to terminal calls to prevent MPI failures
!2813
· created
Dec 06, 2022
by
Anubhab Haldar
Merged
1
updated
Dec 06, 2022
Do site energies with lammpslib
!2799
· created
Nov 21, 2022
by
Noam Bernstein
Merged
10
updated
Dec 05, 2022
Follow-up: Fix bad Niggli operation for HEX2D
!2806
· created
Nov 25, 2022
by
Ask Hjorth Larsen
Merged
1
updated
Nov 25, 2022
Fix issue with tolerance in Niggli reduction of 2D cells
!2803
· created
Nov 24, 2022
by
Ask Hjorth Larsen
Merged
2
updated
Nov 25, 2022
ENH: Add option in `make_supercell` to run over atom1 in all unit cells first
!2800
· created
Nov 22, 2022
by
Yuji Ikeda
Merged
15
1
updated
Nov 25, 2022
BUG: Turbomole calculator various bugfixes
!2804
· created
Nov 24, 2022
by
Ivan Kondov
Merged
1
updated
Nov 24, 2022
BUGFIX: Make FixedMode work with dict2constraint.
!2801
· created
Nov 22, 2022
by
Andrew Peterson
Merged
4
updated
Nov 24, 2022
Show total number of rows in database
!2797
· created
Nov 09, 2022
by
Jens Jørgen Mortensen
Merged
updated
Nov 24, 2022
Fix tests according to pytest deprecations
!2802
· created
Nov 23, 2022
by
Ask Hjorth Larsen
Merged
2
updated
Nov 24, 2022
Read gpaw stresses from gpaw-out format
!2798
· created
Nov 16, 2022
by
Anubhab Haldar
Merged
2
updated
Nov 16, 2022
Fix line numbers in docs
!2795
· created
Nov 04, 2022
by
Jens Jørgen Mortensen
Merged
1
updated
Nov 05, 2022
Unit of magmom is Bohr magnoton and not au
!2793
· created
Nov 03, 2022
by
Jens Jørgen Mortensen
Merged
1
updated
Nov 04, 2022
Make ASE a PEP 561 compliant package so that others can use ASE's type hints
!2709
· created
Jun 07, 2022
by
Jens Jørgen Mortensen
Merged
3
updated
Nov 02, 2022
BUG: port argument in ase.db.mysql.Connection not passed into pymysql Connection class
!2789
· created
Oct 24, 2022
by
Benjamin
Merged
5
updated
Oct 26, 2022
Adapting the povray styles to the correct gamma setting for sRGB
!2775
· created
Sep 23, 2022
by
Michael Waters
Merged
14
updated
Oct 26, 2022
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