Commits · main · Steven Kirk / octopus · GitLab

Feb 02, 2024
- Merge branch 'optim_vdw_ts_new' into 'main' · 7d046a7a
  Martin Lueders authored Feb 02, 2024
  7d046a7a
- Update 01-nio.test · 663d64f9
  Martin Lueders authored Feb 02, 2024
  
  663d64f9
- Address Martin's comments. · 17d2d5e8
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  
  17d2d5e8
Feb 01, 2024
- Merge branch 'use_phse_correction' into 'main' · 09e7dbfd
  Nicolas Tancogne-Dejean authored Feb 01, 2024
  09e7dbfd
- Several optimization for vdw TS forces. · cddfe073
  Nicolas Tancogne-Dejean authored Jan 24, 2024
  
  cddfe073
- Increase some tolerances. · 981ee3f9
  Nicolas Tancogne-Dejean authored Jan 30, 2024
  
  981ee3f9
- Fix the GPU case. Adding an ASSERT to avoid this to occur again. · a31eb541
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  
  a31eb541
- Update the tests after the previous change. · 3ce6637c
  Nicolas Tancogne-Dejean authored Jun 18, 2021 and Nicolas Tancogne-Dejean committed Feb 01, 2024
  
  3ce6637c
- Fix the argument for the preconditioner_apply_batch call in the QMR dotp solver. · 1340a32c
  Nicolas Tancogne-Dejean authored Jun 08, 2021 and Nicolas Tancogne-Dejean committed Feb 01, 2024
  
  1340a32c
- Use the phase correction combined with boundary conditions instead of the full phase application. · 4a46cd50
  Nicolas Tancogne-Dejean authored May 31, 2021 and Nicolas Tancogne-Dejean committed Feb 01, 2024
  
  4a46cd50
- Merge branch 'fix_option_wfs' into 'main' · a246bd0c
  Nicolas Tancogne-Dejean authored Feb 01, 2024
  a246bd0c
Jan 31, 2024
- Increases the number of k-points and states that can be written for the wavefunction output. · 5cce131f
  Nicolas Tancogne-Dejean authored Jan 31, 2024
  
  5cce131f
Jan 30, 2024
- Merge branch 'revisit_spline_cutoffradius' into 'main' · a94b7c7a
  Nicolas Tancogne-Dejean authored Jan 30, 2024
  a94b7c7a
- Merge branch 'improve_tests' into 'main' · f87c03dc
  Nicolas Tancogne-Dejean authored Jan 30, 2024
  f87c03dc
- Renaming cutoff_radius to x_threshold. · 467aee6b
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  
  467aee6b
- Improve the previous code. · e6ddf965
  Nicolas Tancogne-Dejean authored Jan 24, 2024
  
  e6ddf965
- Adding a comment. · 8aa74125
  Nicolas Tancogne-Dejean authored Jan 24, 2024
  
  8aa74125
- Follow the review's suggestions. · 22b5c61d
  Nicolas Tancogne-Dejean authored Oct 17, 2023
  
  22b5c61d
- Splines now store their own cutoff radius · c82d1047
  Nicolas Tancogne-Dejean authored Oct 02, 2023
  c82d1047
Jan 29, 2024
- Merge branch '793-maxwell-tddft-tests-failing-on-gpus' into 'main' · 688c7c96
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  688c7c96
- Make the tests on fuctionals independent from each others · a2760bbb
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  
  a2760bbb
- Remove DisableAccel from 13-extsource-bessel · 5cb33fb0
  Henri Menke authored Jan 29, 2024
  
  5cb33fb0
- Merge branch '793-maxwell-tddft-tests-failing-on-gpus' into 'main' · d72ec77a
  Alex Buccheri authored Jan 29, 2024
  d72ec77a
- Merge branch 'increase_tol' into 'main' · f29253e6
  Martin Lueders authored Jan 29, 2024
  f29253e6
- Fix data dependency in hamiltonian_elec_update · 8eacd915
  Henri Menke authored Jan 29, 2024
  8eacd915
- Merge branch 'fix-memory-leaks' into 'main' · ab4ca5f5
  Martin Lueders authored Jan 29, 2024
  ab4ca5f5
- Increase some tolerances. · d333f209
  Nicolas Tancogne-Dejean authored Jan 29, 2024
  
  d333f209
Jan 28, 2024
- Merge branch 'scdm_for_pzsic' into 'main' · a6fb2dbc
  Nicolas Tancogne-Dejean authored Jan 28, 2024
  a6fb2dbc
Jan 27, 2024
- Adding some comments to the code. · 69735d49
  Nicolas Tancogne-Dejean authored Jan 24, 2024
  
  69735d49
Jan 26, 2024
- Fix memory leak in run · a3d910ee
  Henri Menke authored Jan 26, 2024
  
  a3d910ee
- Fix memory leak in output_pes · ec517a4e
  Henri Menke authored Jan 26, 2024
  
  ec517a4e
- Merge branch 'tolerances_for_spack_mpi' into 'main' · e8c94e7d
  Nicolas Tancogne-Dejean authored Jan 26, 2024
  e8c94e7d
- updated tolerances for spack_cuda_mpi · 0c40c354
  Martin Lueders authored Jan 26, 2024
  
  0c40c354
Jan 25, 2024
- Fix memory leak in grid_init_stage_1 · dab5dacd
  Henri Menke authored Jan 25, 2024
  
  dab5dacd
- Fix memory leak in wannier90_interface · 71c1647f
  Henri Menke authored Jan 25, 2024
  
  71c1647f
- Fix memory leak in oct_unfold · b6a3f08a
  Henri Menke authored Jan 25, 2024
  
  b6a3f08a
- Fix memory leak in conductivity · 80d8e877
  Henri Menke authored Jan 25, 2024
  
  80d8e877
- updated tolerances for new spack_*_mpi builders · 12c51443
  Martin Lueders authored Jan 25, 2024
  
  12c51443
Jan 24, 2024
- Adding the possibility to use the SCDM method for localizing orbitals for PZ-SIC calculations. · bb6a661c
  Nicolas Tancogne-Dejean authored Nov 23, 2023
  bb6a661c
- Allow the SCDM to work with spinors. · daff6ca6
  Nicolas Tancogne-Dejean authored Nov 23, 2023
  
  daff6ca6