Commits · main · Jeffrey Frey / octopus · GitLab

Mar 07, 2024
- Merge branch 'improve_wannierization' into 'main' · 6b8f6b0b
  Nicolas Tancogne-Dejean authored Mar 07, 2024
  6b8f6b0b
- Add MPI support for the wannier90_state runmode of oct-wannier90 utility. · adc9c426
  Nicolas Tancogne-Dejean authored Mar 06, 2024
  
  adc9c426
- Merge branch 'kerker_preconditioner' into 'main' · 9dbcf083
  Alex Buccheri authored Mar 07, 2024
  9dbcf083
Mar 06, 2024
- lda_u/01-nio.test: Increase tolerance so eb_fosscuda-2022a builder passes. · f0ed1397
  Alex Buccheri authored Feb 13, 2024 and Alex Buccheri committed Mar 06, 2024
  
  f0ed1397
- Loosen tolerances: Test failed on eb_foss-2022a_mpi. · b240d53e
  Alex Buccheri authored Feb 13, 2024 and Alex Buccheri committed Mar 06, 2024
  
  b240d53e
- Add TiO2 test for Kerker preconditioner. · be3bff3d
  Sebastian Ohlmann authored Feb 02, 2021 and Alex Buccheri committed Mar 06, 2024
  
  be3bff3d
- Kerker preconditioner implemented for linear and Broyden mixing schemes. · 3db4eaf5
  Alex Buccheri authored Mar 06, 2024
  3db4eaf5
Mar 01, 2024
- Merge branch 'refactor/modularise_ion_interactions' into 'main' · 41ac4135
  Alex Buccheri authored Mar 01, 2024
  41ac4135
- Merge branch 'noncollinear_gga' into 'main' · f6207e12
  Nicolas Tancogne-Dejean authored Mar 01, 2024
  f6207e12
Feb 28, 2024
- Loosen `Occupation` tolerance for 02-ACBN0. Failure on `spack_foss-2022a_cuda_mpi_omp` builder. · 95ec2c33
  Alex Buccheri authored Feb 28, 2024
  
  95ec2c33
- Loosen energy term tolerances. Failures on `spack_foss-2022a_cuda_mpi_omp` and... · 3dd4c6e9
  Alex Buccheri authored Feb 28, 2024
  3dd4c6e9
- Move diagonal terms of Ewald_short_3D into nested loop structure. · 6e58b595
  Alex Buccheri authored Feb 28, 2024
  
  6e58b595
- Parallelise Ewald_short_3D. · 685cc136
  Alex Buccheri authored Feb 27, 2024
  685cc136
- Refactor jellium energies, and finite Ewald energies and forces, into separate routines. · 49f5d3cb
  Alex Buccheri authored Feb 14, 2024
  49f5d3cb
- Functions for checking if any or all atom species match a specified species ID · 3d747b59
  Alex Buccheri authored Feb 14, 2024
  
  3d747b59
- Merge branch 'fix_td_j_dependent_pseudo' into 'main' · 3ccdeb49
  Nicolas Tancogne-Dejean authored Feb 28, 2024
  3ccdeb49
Feb 27, 2024
- Prevent calling hm%hm_base%znlocal_position_commutator when it is not supported. · f5a04373
  Nicolas Tancogne-Dejean authored Feb 09, 2024 and Nicolas Tancogne-Dejean committed Feb 27, 2024
  
  f5a04373
- Implements the GGA with spinors in the local frame. · 73ac2fb9
  Nicolas Tancogne-Dejean authored Feb 16, 2024 and Nicolas Tancogne-Dejean committed Feb 27, 2024
  
  73ac2fb9
Feb 23, 2024
- Merge branch 'fix_ldau' into 'release-14.0' · cd6aee75
  Nicolas Tancogne-Dejean authored Feb 23, 2024
  cd6aee75
- Merge branch 'forbid_dipole_acc_mgga' into 'release-14.0' · cb80f480
  Nicolas Tancogne-Dejean authored Feb 23, 2024
  cb80f480
- Forbid to compute the dipole acceleration for mGGAs and hybrids, as there is a missing term. · 2e0fe73b
  Nicolas Tancogne-Dejean authored Feb 23, 2024
  
  2e0fe73b
Feb 20, 2024
- Fixes to the DFT+U commutator for single mesh function. · f5e30a9f
  Nicolas Tancogne-Dejean authored Feb 09, 2024
  
  f5e30a9f
Feb 15, 2024
- Update configure.ac · 7edad7cc
  Martin Lueders authored Feb 15, 2024
  
  7edad7cc
- Update file CMakeLists.txt · b815972d
  Martin Lueders authored Feb 15, 2024
  
  b815972d
Feb 12, 2024
- Merge branch '827-cmake-create-cuda-and-opencl-presets' into 'main' · 1dfa54f5
  Martin Lueders authored Feb 12, 2024
  1dfa54f5
Feb 11, 2024
- Merge branch '865-simplify-mock_autotools-cmake' into 'main' · 5d3159d4
  Micael Oliveira authored Feb 11, 2024
  5d3159d4
Feb 09, 2024
- Merge branch 'fix_openmp_race_condition' into 'main' · a8896963
  Nicolas Tancogne-Dejean authored Feb 09, 2024
  a8896963
- Merge branch '808-remove-code-paths-of-libfm' into 'main' · a3020ada
  Nicolas Tancogne-Dejean authored Feb 09, 2024
  a3020ada
- Merge branch 'website_updates' into 'main' · 38ec3547
  Martin Lueders authored Feb 09, 2024
  38ec3547
- Avoid a data race condition with OpenMP. · d961b625
  Nicolas Tancogne-Dejean authored Feb 09, 2024
  
  d961b625
- mark the FMM Poisson solver as deprecated · 83f52fbb
  Martin Lueders authored Feb 09, 2024
  
  83f52fbb
- fix merge error · a10f8f74
  Martin Lueders authored Feb 09, 2024
  
  a10f8f74
- added missing page · ace3d92e
  Martin Lueders authored Feb 09, 2024
  
  ace3d92e
- Merge branch 'berkelygw_3.0' into 'main' · c0a33c7a
  Martin Lueders authored Feb 09, 2024
  c0a33c7a
- updated developers and pseudopotentials · 58c44877
  Martin Lueders authored Feb 09, 2024
  
  58c44877
- updated web pages · dff4828e
  Martin Lueders authored Feb 08, 2024
  
  dff4828e
- Merge branch 'photodoping' into 'main' · 380d2ef2
  Nicolas Tancogne-Dejean authored Feb 09, 2024
  380d2ef2
- Disable DFTBplus on OpenMP builders · 607472bb
  Cristian Le authored Feb 09, 2024
  607472bb
- Add gpu-mpi-omp presets · 2ad09b26
  Cristian Le authored Feb 09, 2024
  2ad09b26
- Resolve GPU oversubscription · 7eb1a0fc
  Cristian Le authored Feb 08, 2024
  7eb1a0fc