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Updated date
WIP: calculator independent Wannier
!1993
· created
Aug 07, 2020
by
Pietro F. Fontana
Closed
3
updated
Sep 23, 2021
Draft: Resolve "Typo in Lennard-Jones doc-string"
!2515
· created
Sep 14, 2021
by
Mark Kamper Svendsen
sprint material
Closed
updated
Sep 14, 2021
Bump scipy version to 1.3.2
!2513
· created
Sep 14, 2021
by
Ask Hjorth Larsen
Closed
1
updated
Sep 14, 2021
Draft: Implement entry point for registering IO formats from external packages
!2501
· created
Sep 08, 2021
by
henning_j
Closed
10
updated
Sep 10, 2021
Added QUICK calculator
!2504
· created
Sep 08, 2021
by
TanemuraKiyoto
Closed
updated
Sep 09, 2021
Deprecate crystal structure from cell
!2094
· created
Oct 04, 2020
by
Ask Hjorth Larsen
Closed
2
updated
Aug 18, 2021
Draft: Data-driven octopus
!1532
· created
Nov 25, 2019
by
Ask Hjorth Larsen
data-driven-calculator
Closed
2
updated
Aug 08, 2021
Delete ase.data.molecules
!2476
· created
Aug 04, 2021
by
Ask Hjorth Larsen
Closed
2
updated
Aug 04, 2021
correcting the memory problem by looping over frequencies
!2013
· created
Aug 15, 2020
by
Peter KOVAL
Closed
3
updated
Jul 13, 2021
WIP: New XrayDebye class in new ase.crystallography module
!2456
· created
Jul 09, 2021
by
Anubhab Haldar
xrdebye-refactor
Closed
2
updated
Jul 10, 2021
API: Change interface for polarizability calcultions to be consitent what Raman expects
!2452
· created
Jul 05, 2021
by
Michael Walter
Closed
updated
Jul 05, 2021
Fix error with FixCartesian encoding/decoding and add test
!2447
· created
Jun 29, 2021
by
Iker Gonzalez
Closed
1
updated
Jun 30, 2021
Json encoder fix
!2446
· created
Jun 28, 2021
by
Iker Gonzalez
Closed
1
updated
Jun 29, 2021
Merge master changes to master-simune changes
!2441
· created
Jun 23, 2021
by
María Godín Lorenzo
Closed
updated
Jun 23, 2021
Workaround in lammpslib for lammps neighborlist wrapping bug.
!2405
· created
May 06, 2021
by
Noam Bernstein
Closed
updated
May 07, 2021
Fix test vasp2_wdir
!1519
· created
Nov 22, 2019
by
Joakim Löfgren
Closed
7
updated
Apr 30, 2021
Resolve issue #886 problem with reading charges, 1D shape of charge array
!2386
· created
Apr 20, 2021
by
Abhijeet
Closed
4
updated
Apr 26, 2021
Fix error in espresso for > 1000 atoms
!1474
· created
Nov 06, 2019
by
Nils Holle
Closed
9
updated
Apr 07, 2021
Update vibrations.py
!2341
· created
Mar 24, 2021
by
Owain Beynon
Closed
1
updated
Mar 29, 2021
ENH: Get number of electrons from POTCAR (VASP only)
!2229
· created
Dec 22, 2020
by
ErpanArkin
Closed
11
updated
Mar 25, 2021
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