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Priority
.got --> .gout for the GULP output file name
!2869
· created
Apr 05, 2023
by
Andrew Rosen
Closed
6
updated
Jun 01, 2023
Espresso: make pseudopotential lookup more safe
!2868
· created
Apr 04, 2023
by
Ask Hjorth Larsen
Closed
updated
Nov 02, 2023
Update gaussian.py to only consider multiplicity and charge of overall system, and ignore fragments' multiplicity and charge.
!2844
· created
Mar 13, 2023
by
Geoffrey Weal
Closed
1
updated
Jun 09, 2023
writes atomic masses for lammps-data file output
!2841
· created
Feb 27, 2023
by
mazeau1
Closed
2
1
updated
Jul 12, 2023
Added stress calculation to EAM calculator
!2832
· created
Feb 02, 2023
by
prnvrvs
Closed
updated
Feb 03, 2023
ENH: Order vibrations in Ideal gas thermochemistry
!2816
· created
Dec 09, 2022
by
Georg Kastlunger
Closed
6
updated
Jul 09, 2023
Small fix to avoid error on lammps quaternions
!2809
· created
Dec 02, 2022
by
Rose K. Cersonsky
Closed
1
updated
Jul 09, 2023
Obeisance01 master patch 38112
!2807
· created
Nov 26, 2022
by
Obeisance
Closed
updated
Nov 26, 2022
ENH: Add option for manual pspot in CASTEP calculator
!2794
· created
Nov 03, 2022
by
Sam Hall
Closed
5
updated
May 30, 2023
implemented histogram method, speed up xrdebye
!2788
· created
Oct 22, 2022
by
Obeisance
Closed
updated
Nov 26, 2022
fix errors when using xtb in dftbplus
!2783
· created
Oct 09, 2022
by
Jinzhe Zeng
Closed
6
1
updated
Apr 07, 2023
Fixed underscore symbol in "Prints a summary and returns result of...
!2782
· created
Oct 07, 2022
by
Vladislav Ivanistsev
Closed
2
updated
Jul 09, 2023
ENH: added flexible command option to lammps input writer
!2781
· created
Oct 05, 2022
by
Jon Quinlivan
Closed
updated
Oct 14, 2023
ENH: added unfix to lammps input writer
!2779
· created
Sep 30, 2022
by
Jon Quinlivan
Closed
updated
Oct 05, 2022
increase force tolerances to address issue #1139
!2777
· created
Sep 30, 2022
by
James Kermode
Closed
1
updated
Oct 22, 2023
Fix for ase.db charge property.
!2774
· created
Sep 23, 2022
by
David M. Rogers
Closed
6
updated
Apr 28, 2023
add ABACUS calculator
!2769
· created
Sep 19, 2022
by
jiyuyang
Closed
10
1
updated
Oct 21, 2022
Merge climb fix internals + flake fix
!2766
· created
Sep 11, 2022
by
Ask Hjorth Larsen
Closed
1
updated
Sep 11, 2022
Update ase/calculators/exciting.py to fix mpi runs
!2764
· created
Sep 07, 2022
by
Chang Liu
Closed
updated
Nov 07, 2022
I have changed the sort_by_id to be True by default, instead of False, in ase/io/lammpsdata.py
!2748
· created
Aug 03, 2022
by
M K
Closed
updated
Aug 03, 2022
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