Commits · 8.2 · Xinide W / octopus · GitLab

Aug 09, 2018
- Merge branch 'hotfix-8.2' · 5db905bf
  Micael Oliveira authored Aug 09, 2018
  
  View commits for tag 8.2 8.2
  5db905bf
Aug 08, 2018
- Merge branch 'fix_display_lox_lengths' into hotfix-8.2 · 3a89a21c
  Micael Oliveira authored Aug 08, 2018
  
  3a89a21c
- Bugfix: lsize correspond to half of the size of the simulation box in the case of a parallelepiped. · 89d9c752
  Nicolas Tancogne-Dejean authored Aug 07, 2018 and Micael Oliveira committed Aug 08, 2018
  
  89d9c752
Aug 07, 2018
- Bumping version number to 8.2. · 0f90c1f0
  Micael Oliveira authored Aug 07, 2018
  
  0f90c1f0
Aug 03, 2018
- Merge branch 'fix_geo_constrains' into hotfix-8.2 · 7f5b0200
  Micael Oliveira authored Aug 03, 2018
  
  7f5b0200
Aug 02, 2018
- Bug fix: constrains where not really working when reading from xyz files in Angstroms · f6a29dcb
  Micael Oliveira authored Aug 02, 2018
  f6a29dcb
- Added a test for the geometry optimization restart. · 805ea2c1
  Micael Oliveira authored Aug 02, 2018
  
  805ea2c1
- Bug fix: xyz coordinates read during a geometry optimization restart were not... · 95a486d2
  Micael Oliveira authored Aug 02, 2018
  95a486d2
Jul 27, 2018
- Merge branch 'fix_is_spin_up_and_is_spin_down' into 'hotfix-8.2' · 3b9297f7
  Micael Oliveira authored Jul 27, 2018
  3b9297f7
- Update reference values for the 03-magnetic test for collinear spin. · 16cc7605
  Micael Oliveira authored Jul 27, 2018
  16cc7605
- Update values for the 17-absorption-spin_symmetry test. · 3f83d3a4
  Micael Oliveira authored Jul 27, 2018
  
  3f83d3a4
Jul 26, 2018
- Big fix: is_spin_up and is_spin_down functions were not consistent with the... · 1a408c7b
  Micael Oliveira authored Jul 26, 2018
  1a408c7b
Jul 24, 2018
- Merge branch 'time_reversal_symmetry_not_experimental' into hotfix-8.2 · 70ea8800
  Micael Oliveira authored Jul 24, 2018
  
  70ea8800
- KPointsUseTimeReversal is not experimental anymore. · 06671ae3
  Micael Oliveira authored Jul 24, 2018
  
  06671ae3
Jul 17, 2018
- Merge branch 'fix_preconditioner_optional_array_access' into hotfix-8.2 · b29c9699
  Micael Oliveira authored Jul 17, 2018
  
  b29c9699
- Fix incorrect optional array access in preconditioner_apply_batch. · dd687035
  Micael Oliveira authored Jul 17, 2018
  
  dd687035
Jul 16, 2018
- Merge branch 'fix_td_multipole_lmax_zero' into hotfix-8.2 · 926ec99b
  Micael Oliveira authored Jul 16, 2018
  
  926ec99b
- Add missing POP_SUB. · aaa38fc8
  Micael Oliveira authored Jul 16, 2018
  
  aaa38fc8
- Add TDMultipoleLmax = 0 to a couple of tests. · feab1345
  Micael Oliveira authored Jul 16, 2018
  
  feab1345
- Bug fix: do not compute the geometry dipole when only the monopole is required... · c3c79693
  Micael Oliveira authored Jul 16, 2018
  c3c79693
Jul 13, 2018
- Merge branch 'forbid_mgga_and_nlcc' into hotfix-8.2 · aaae0ff3
  Micael Oliveira authored Jul 13, 2018
  
  aaae0ff3
- Merge branch 'bugfix_nlcc_spinors' into hotfix-8.2 · fd504d36
  Micael Oliveira authored Jul 13, 2018
  
  fd504d36
- The combination of NLCC and MGGA is now forbidden. · 03dd6168
  Nicolas Tancogne-Dejean authored Jul 12, 2018 and Micael Oliveira committed Jul 13, 2018
  
  03dd6168
- Fix a problem of normalization of the nlcc for spinors. · 20626518
  Nicolas Tancogne-Dejean authored Jul 12, 2018 and Micael Oliveira committed Jul 13, 2018
  
  20626518
Jul 06, 2018
- Merge branch 'fix_incorrect_pseudo_dojo_sets' into 'hotfix-8.1' · 9f1e5667
  Micael Oliveira authored Jul 06, 2018
  View commits for tag 8.1 8.1
  9f1e5667
- Bumping version number to 8.1. · b0fb3be6
  Micael Oliveira authored Jul 06, 2018
  
  b0fb3be6
- Merge branch 'fix_harmonic_spectrum_file_opening' into 'hotfix-8.1' · a5ebea8b
  Micael Oliveira authored Jul 06, 2018
  a5ebea8b
- Merge branch 'fix_uninitialized_vars' into 'hotfix-8.1' · 82815847
  Micael Oliveira authored Jul 06, 2018
  82815847
- Do not die when trying to open the file in the td.general folder, otherwise we... · 8e7d137b
  Micael Oliveira authored Jul 06, 2018
  8e7d137b
- A counter was not initialized. This was generating an error with valgrind in a... · 39471a22
  Micael Oliveira authored Jul 06, 2018
  39471a22
- Information about randomization was not copied in states_copy. · 626679b9
  Micael Oliveira authored Jul 06, 2018
  
  626679b9
Jul 04, 2018
- Merge branch 'fix_oct-harmonic-spectrum_path' into 'hotfix-8.1' · d10f837f
  Micael Oliveira authored Jul 04, 2018
  d10f837f
- The sets for LDA and PBEsol stringent pseudos were using the standard · 22b9c5a0
  Xavier Andrade authored Jun 28, 2018 and Micael Oliveira committed Jul 04, 2018
  22b9c5a0
- Add missing slash from filename. · fd6254cc
  Micael Oliveira authored Jul 04, 2018
  
  fd6254cc
Jun 28, 2018
- Missing deallocation on the dielectric utility. · 324e2c91
  Xavier Andrade authored Jun 28, 2018
  
  324e2c91
- A lot of deallocations were missing in the calculation of the stress. · 0fa07a6f
  Xavier Andrade authored Jun 28, 2018
  
  0fa07a6f
- Bugfix: do not compute symmetries for non-3D systems. · 5e98a2fc
  Xavier Andrade authored Jun 28, 2018
  
  5e98a2fc
- Some changes to make (part of) the LDA U code compliant with Octopus · 43eab279
  Xavier Andrade authored Jun 28, 2018
  43eab279
Jun 26, 2018
- Merge branch 'valgrind_fixes_hotfix' into hotfix-8.1 · d7b2b952
  Micael Oliveira authored Jun 26, 2018
  
  d7b2b952
- There is a double deallocation problem when using · 6c3650a3
  Xavier Andrade authored Jun 22, 2018 and Micael Oliveira committed Jun 26, 2018
  6c3650a3