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gpaw
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gpaw
gpaw
Merge Requests
Open
31
Merged
657
Closed
88
All
776
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Draft: Add new gpaw-venv.sh script for the gbar
!776
· opened
Jan 19, 2021
by
Jens Jørgen Mortensen
0
updated
Jan 19, 2021
Improve pblas support, add interface to pzsymm
!770
· opened
Jan 12, 2021
by
Tuomas Rossi
9
updated
Jan 14, 2021
Draft: Beginning of PAW correction for ZFS
!768
· opened
Jan 11, 2021
by
Jens Jørgen Mortensen
0
updated
Jan 16, 2021
Extract Ti2O4 calculation to fixture
!741
· opened
Nov 20, 2020
by
Jens Jørgen Mortensen
0
updated
Nov 20, 2020
Draft: Simple Delta-SCF occupation-number calculator
!726
· opened
Oct 22, 2020
by
Jens Jørgen Mortensen
0
updated
Nov 05, 2020
Draft: Reuse wave functions after cell change
!721
· opened
Oct 09, 2020
by
Jens Jørgen Mortensen
2
2
updated
Oct 29, 2020
Restart cDFT coupling with multiple regions
!715
· opened
Oct 01, 2020
by
Marko Melander
1
updated
Jan 12, 2021
Draft: Play with pytest in parallel
!695
· opened
Aug 14, 2020
by
Jens Jørgen Mortensen
0
updated
Aug 24, 2020
Draft: ENH: Qinitial
0 of 3 tasks completed
!682
· opened
Jul 02, 2020
by
Michael Walter
12
updated
Oct 07, 2020
WIP: Use ase.parallel._set_global_world()
!670
· opened
May 18, 2020
by
Jens Jørgen Mortensen
0
updated
May 18, 2020
WIP: Use pylibxc
!635
· opened
Feb 19, 2020
by
Jens Jørgen Mortensen
1
updated
Mar 17, 2020
Print msg when symmetry.py finds supercell
!596
· opened
Nov 18, 2019
by
Morten Gjerding
4
updated
Jan 21, 2020
WIP: New defect module
!592
· opened
Nov 13, 2019
by
Kristen Kaasbjerg
0
updated
Nov 16, 2019
WIP: update CUDA branch
5 of 8 tasks completed
!580
· opened
Sep 26, 2019
by
Martti Louhivuori
cuda
0
updated
Dec 08, 2020
WIP: Raman spectrum
!563
· opened
Aug 05, 2019
by
Jens Jørgen Mortensen
0
updated
Aug 05, 2019
WIP: TB mode
!516
· opened
Mar 01, 2019
by
Jens Jørgen Mortensen
0
updated
Jan 03, 2021
WIP: Force correction
!478
· opened
Dec 18, 2018
by
Jens Jørgen Mortensen
0
updated
Dec 20, 2018
Direct minimisation. LCAO mode. Perdew-Zunger Self-Interaction Correction
!470
· opened
Dec 11, 2018
by
Aleksei
30
updated
Jan 14, 2020
WIP: Introduce vector potential to GPAW
1 of 10 tasks completed
!456
· opened
Nov 19, 2018
by
Mikael Kuisma
1
updated
Oct 09, 2020
WIP: Direct Minimisation. FD mode.
!449
· opened
Nov 08, 2018
by
Aleksei
0
updated
Apr 22, 2019
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