Commits · 10.0 · Cristian Le / octopus · GitLab

Jul 20, 2020
- Merge branch 'release-10.0' into 'master' · 447d20f2
  Martin Lueders authored Jul 20, 2020
  View commits for tag 10.0 10.0
  447d20f2
- updated authors and PACKAGING · 4cf67c03
  Martin Lueders authored Jul 20, 2020
  
  4cf67c03
Jul 15, 2020
- Merge branch 'update_etsf_test' into 'release-10.0' · fc44df57
  Micael Oliveira authored Jul 15, 2020
  fc44df57
- updated sizes in etsf-test · 80eab8b5
  Martin Lueders authored Jul 15, 2020
  
  80eab8b5
Jul 14, 2020
- version number bumped to 10.0 · bdb3861a
  Martin Lueders authored Jul 14, 2020
  
  bdb3861a
Jul 13, 2020
- Merge branch 'fix_mgga' into 'release-10.0' · 9cc2786e
  Micael Oliveira authored Jul 13, 2020
  9cc2786e
- Check if we have a MGGA energy functional along with MPI+CUDA higher up and avoid using mpi_world. · dd4bb112
  Micael Oliveira authored Jul 13, 2020
  dd4bb112
- Merge branch 'fix_lcao_init_spinors' into 'release-10.0' · cbe37716
  Martin Lueders authored Jul 13, 2020
  cbe37716
Jul 10, 2020
- Use derivatives_batch_grad in mgga_terms. · 1779ca2b
  Micael Oliveira authored Jul 10, 2020
  
  1779ca2b
- Merge branch 'adding_asserts' into 'release-10.0' · f52eeb74
  Martin Lueders authored Jul 10, 2020
  f52eeb74
- Removed useless variables. · e17eaf7e
  Micael Oliveira authored Jul 10, 2020
  
  e17eaf7e
- Move calculation of the MGGA specific contribution to Int[n*v_xc] to... · 255c4380
  Micael Oliveira authored Jul 10, 2020
  255c4380
Jul 09, 2020
- Reactivating the test, but running it only on one proc. · 5a8c9fbf
  Nicolas Tancogne-Dejean authored Jul 09, 2020
  
  5a8c9fbf
Jul 08, 2020
- Updating the values of the test. · 7ff4229f
  Nicolas Tancogne-Dejean authored Jul 08, 2020
  
  7ff4229f
- The test now check that we have more than one task. · 8509f76e
  Nicolas Tancogne-Dejean authored Jul 08, 2020
  
  8509f76e
Jul 06, 2020
- Disabling the test for the moment. · 33b42322
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  
  33b42322
- Adding an error message to prevent running the combiation MPI+CUDA and MGGA with energy functional. · 31ca3ff0
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  
  31ca3ff0
- Merge branch 'release-10.0' into fix_lcao_init_spinors · 5a49428f
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  
  5a49428f
- Moving the new test to the functionals folder. · 68849a09
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  
  68849a09
- Updating the test after the previous commit. · d58231bf
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  
  d58231bf
- Merge branch 'preconditioner_phase' into 'release-10.0' · 3235aa21
  Nicolas Tancogne-Dejean authored Jul 06, 2020
  3235aa21
Jul 04, 2020
- Merge branch 'fix_off_diagonal_quantities' into 'release-10.0' · 12e43f56
  Micael Oliveira authored Jul 04, 2020
  12e43f56
Jul 03, 2020
- Fixes the lcao_init routine for spinors · 50a79db7
  Nicolas Tancogne-Dejean authored Jul 03, 2020
  50a79db7
- Bugfix MGGA with energy functional · d7d898ca
  Nicolas Tancogne-Dejean authored Jul 03, 2020
  d7d898ca
Jul 02, 2020
- Bugfix: fixes the offdiagonal terms of some quantities · 6de8a171
  Nicolas Tancogne-Dejean authored Jul 02, 2020
  6de8a171
Jun 26, 2020
- Updating the tests. · 21b737b9
  Nicolas Tancogne-Dejean authored Jun 26, 2020
  
  21b737b9
Jun 25, 2020
- Merge branch 'release-10.0' into preconditioner_phase · f43909ad
  Nicolas Tancogne-Dejean authored Jun 25, 2020
  
  f43909ad
- Fix a typo in the test file. · 1290df40
  Nicolas Tancogne-Dejean authored Jun 25, 2020
  
  1290df40
- Solving the conflict with release-10.0 · 36eae62f
  Nicolas Tancogne-Dejean authored Jun 25, 2020
  
  36eae62f
- Merge branch 'fix_test_sym_gga' into 'release-10.0' · 51530ab7
  Martin Lueders authored Jun 25, 2020
  51530ab7
Jun 24, 2020
- Updating the test. · a945fcdb
  Nicolas Tancogne-Dejean authored Jun 24, 2020
  
  a945fcdb
- Adding a smearing to the occupations for the GGA symmetrization test, as the... · 95ce0809
  Nicolas Tancogne-Dejean authored Jun 24, 2020
  95ce0809
- Recentering some of the tests due to the change in the preconditioner. · dafde510
  Nicolas Tancogne-Dejean authored Jun 24, 2020
  
  dafde510
- Merge branch 'fix_smearing' into release-10.0 · 82ceb791
  Heiko Appel authored Jun 24, 2020
  82ceb791
Jun 23, 2020
- Remove commented lines. · 89180452
  Nicolas Tancogne-Dejean authored Jun 04, 2020 and Nicolas Tancogne-Dejean committed Jun 23, 2020
  
  89180452
- The prefilter preconditionner is now applied to the full Bloch wavefunction for eigensolvers. · f33ca8ca
  Nicolas Tancogne-Dejean authored May 01, 2020 and Nicolas Tancogne-Dejean committed Jun 23, 2020
  
  f33ca8ca
- GPU bug regarding the energies with spiralBC fixed · 2a4fb210
  Martin Lueders authored Jun 23, 2020
  
  2a4fb210
- Change the test to impose having a non-symmetric solution, as the code now... · bed8b258
  Nicolas Tancogne-Dejean authored Jun 23, 2020
  bed8b258
- Comment a match, because the test is not well converged, and the degenerated... · 5a34cd48
  Nicolas Tancogne-Dejean authored Jun 23, 2020
  5a34cd48
- LCAO none leads to NaN if we do not set eigenvalues to zero in some cases. A test is also adjusted. · 1d11744f
  Nicolas Tancogne-Dejean authored Jun 23, 2020
  
  1d11744f