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Updated date
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
Dihedrals require 4 values V1 V2 V3 V4 (else write_lammps ignores the dihedrals)
!2311
· created
Mar 03, 2021
by
Pooja Bhat
Closed
5
updated
Mar 23, 2021
Changes in ASE documentation of 'Setting up an OPLS force field calculation'
!2336
· created
Mar 18, 2021
by
Pooja Bhat
Closed
updated
Mar 18, 2021
update siesta calculator documentation with new PyNAO interface
!2328
· created
Mar 15, 2021
by
marc barbry
Closed
5
updated
Mar 17, 2021
WIP:LGPMin
!1232
· created
Jun 21, 2019
by
Estefania Garijo del Rio
update-gp
Closed
6
updated
Mar 15, 2021
WIP: Siesta dos
!1139
· created
Apr 03, 2019
by
marc barbry
Closed
2
updated
Mar 13, 2021
Database writemany
!869
· created
Jun 15, 2018
by
Kirsten T. Winther
Closed
13
updated
Mar 13, 2021
WIP: Active learning
!1241
· created
Jun 24, 2019
by
Jose A. Garrido Torres
Closed
6
2
0 of 3 Approvals
updated
Mar 13, 2021
ENH: added `adjust_label` to `Vibrations` init
!842
· created
May 28, 2018
by
Simon P. Rittmeyer
Closed
15
updated
Mar 13, 2021
WIP: Socketio with pythonwrapper
!972
· created
Oct 01, 2018
by
Ask Hjorth Larsen
Closed
7
updated
Mar 12, 2021
Add imperial units?
!2238
· created
Jan 05, 2021
by
Tristan Maxson
Closed
26
updated
Mar 11, 2021
BUG: Fix to Amber read_coordinates routine for varying NetCDF return
!2313
· created
Mar 05, 2021
by
Nicholas Hine
Closed
updated
Mar 05, 2021
WIP: autoneb patch for Python 3
!2303
· created
Feb 25, 2021
by
Sebastian Wellig
Closed
updated
Feb 25, 2021
Fix 1D BZ plotting for general 1D cells
!2292
· created
Feb 14, 2021
by
Ask Hjorth Larsen
Closed
1
updated
Feb 14, 2021
ENH: Set default values on Hub J and U in OpenMX calculator
!2246
· created
Jan 12, 2021
by
Seungjin Kang
Closed
3
updated
Jan 20, 2021
Fix pipeline: use monkeypatch instead of mock
!2245
· created
Jan 07, 2021
by
Ask Hjorth Larsen
Closed
4
updated
Jan 08, 2021
Moving atoms into simulation cell after MD step
!2221
· created
Dec 17, 2020
by
Qunchao Tong
Closed
11
updated
Dec 21, 2020
WIP: Add set_atoms to calculator object
!2226
· created
Dec 21, 2020
by
Alexander Tygesen
Closed
1
updated
Dec 21, 2020
Provides a more resilient way to parse symops.
!2213
· created
Dec 14, 2020
by
Gaël Donval
Closed
2
updated
Dec 14, 2020
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