Merge requests · QEF - Quantum ESPRESSO Foundation / q-e · GitLab

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atomic trouble - safe escape

!1850 · created May 26, 2022 by Fabrizio Ferrari
- 1
updated May 26, 2022
Clean up MD restart test data before running

!1849 · created May 26, 2022 by afonari
- 1
updated May 26, 2022
fixed phase modulus issue that causes some cases to be off by eR/V .

!1848 · created May 25, 2022 by Ronald Cohen
- Approved
- 0
updated May 26, 2022
Draft: Merging RISM branch by @minoru-otani into develop

!1847 · created May 25, 2022 by Pietro Delugas
updated May 25, 2022
Draft: OpenMP5 offloading (WIP: please do not push anything on devel_omp5 branch until some fixes are done)

!1833 · created May 11, 2022 by Ivan Carnimeo omp_offloading
updated May 18, 2022
Davidson ported with OpenACC, CPU and GPU versions merged into one

!1826 · created May 06, 2022 by Ivan Carnimeo gpu
updated May 17, 2022
Draft: AMD OpenMP5 Port of FFTXLib

!1819 · created Apr 29, 2022 by Ossian O'Reilly qe_openmp5_devel
- 1
updated May 03, 2022
Passing Hubbard-related quantities to the XML schema

!1808 · created Apr 15, 2022 by Iurii Timrov
updated May 26, 2022
Draft: adding missing deallocation of bectype

!1782 · created Mar 08, 2022 by Pietro Delugas
- 0
updated Mar 10, 2022
Draft: Reorder charge density components

!1773 · created Feb 26, 2022 by giannozz
- 0
updated Feb 27, 2022
Draft: Starting removal of "custom" diagonalization

!1752 · created Feb 09, 2022 by giannozz
- 0
updated Feb 10, 2022
Draft: QEHeat + openACC

!1659 · created Dec 01, 2021 by Riccardo Bertossa
- 0
updated Dec 16, 2021
Draft: MGGA contribution to the Hamiltonian performed on the GPU

!1523 · created Jul 30, 2021 by Pietro gpu
- 2
updated Aug 17, 2021
Draft: Single precision cuFFT for vloc_psi_gpu

!1466 · created Jun 30, 2021 by Victor Yu gpu
- 5
updated May 20, 2022
WIP: source-free exchange-correlation magnetic fields

!1392 · created Apr 21, 2021 by Pietro
- 1
updated Dec 02, 2021
Correct detection of symmetries in magnetic systems

!1273 · created Jan 14, 2021 by Minkyu Park
- 51
updated Nov 29, 2021
WIP: Openmp ph

!1241 · created Dec 14, 2020 by Oscar
- 15
updated Dec 17, 2020
WIP: improve phonon performance for very large inputs

!732 · created Jan 12, 2020 by Pietro
- 0
updated Jan 19, 2020
WIP: making magnetic constraint lambda type specific

!715 · created Dec 13, 2019 by Pietro Delugas
- 1
updated Apr 20, 2020
Fixes to the preconditioner g_psi for the Davidson

!714 · created Dec 12, 2019 by John Vinson
- 2
updated Jan 12, 2021