Merge Requests · gpaw / gpaw

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
updated Aug 05, 2019
WIP: TB mode

!516 · opened Mar 01, 2019 by Jens Jørgen Mortensen
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