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Updated date
changed q-weights when skip_gamma=True. Made restart from finished calc possible.
!172
· created
Feb 07, 2017
by
Per Schmidt
Closed
4
updated
Oct 03, 2023
WIP: LCAO pDOS
!141
· created
Dec 07, 2016
by
Korina Kuhar
Closed
1
updated
Oct 03, 2023
Testing LUMI CI
!1958
· created
Sep 22, 2023
by
Jens Jørgen Mortensen
Closed
updated
Sep 29, 2023
Skip np.nan when determining frequency for eigenmode extraction
!1929
· created
Sep 11, 2023
by
Thorbjørn Skovhus
Response
Closed
12
updated
Sep 22, 2023
Draft: Add type hints for MPI
!884
· created
Jul 16, 2021
by
Jens Jørgen Mortensen
Closed
updated
Sep 22, 2023
Use new ase.mep.neb.NEBTools
!1955
· created
Sep 22, 2023
by
Jens Jørgen Mortensen
Closed
updated
Sep 22, 2023
Draft: GPU PBE
!1627
· created
Mar 19, 2023
by
Jens Jørgen Mortensen
GPU
Closed
updated
Sep 21, 2023
Draft: Update LUMI installation instructions
!1853
· created
Aug 11, 2023
by
Tuomas Rossi
Closed
2
updated
Sep 15, 2023
Draft: CI: Run GPU tests in parallel
!1916
· created
Sep 07, 2023
by
Tuomas Rossi
GPU
Closed
2
updated
Sep 15, 2023
Draft: Use scipy.sparse.block_diag for dH_II
!1913
· created
Sep 05, 2023
by
Jens Jørgen Mortensen
GPU
New GPAW
Closed
1
updated
Sep 12, 2023
Draft: Develop multipole approximation with @DarioALeonValido
!1845
· created
Aug 09, 2023
by
Mikael Kuisma
Closed
updated
Sep 07, 2023
Disable failing gpwfile fixtures
!1912
· created
Sep 05, 2023
by
Ask Hjorth Larsen
Closed
2
updated
Sep 07, 2023
Use rtol=0.005 in calculate_pair_density_correction() function
!1864
· created
Aug 21, 2023
by
Jens Jørgen Mortensen
Closed
3
Approved
updated
Aug 30, 2023
Tiny update to basismaker refactoring that tests did not catch
!1889
· created
Aug 30, 2023
by
Anubhab Haldar
basismaker-refactor
Closed
2
updated
Aug 30, 2023
Changing from logical_not to tilde requires this
!1809
· created
Jul 04, 2023
by
Mikael Kuisma
Response
Sprint
in progress
Closed
updated
Aug 23, 2023
Update Niflheim venv compilation script to use 2022a toolchains.
!1290
· created
Oct 05, 2022
by
Jakob Schiøtz
Closed
11
updated
Aug 23, 2023
Draft: Pull txt and parallel out of InputParameters
!1838
· created
Aug 04, 2023
by
Jens Jørgen Mortensen
Closed
updated
Aug 08, 2023
Draft: Improved pseudization for more smooth PAW datasets
!883
· created
Jul 14, 2021
by
Jens Jørgen Mortensen
Closed
1
updated
Aug 04, 2023
Do rfftn on HIP-GPUs again
!1782
· created
Jun 27, 2023
by
Jens Jørgen Mortensen
GPU
Closed
1
updated
Jul 28, 2023
Draft: skip first ground state calculation in cDFT
!1027
· created
Feb 12, 2022
by
Fabrice Roncoroni
Closed
updated
Jul 15, 2023
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