Commits · 10.2 · Timothy Bergstresser / apache-octopus · GitLab

Oct 28, 2020
- Merge branch 'hotfix-10.2' into 'master' · 34048e9b
  Micael Oliveira authored Oct 28, 2020
  View commits for tag 10.2 10.2
  34048e9b
- Version number bumped to 10.2 · 2222665b
  Martin Lueders authored Oct 28, 2020
  
  2222665b
Oct 27, 2020
- Recenter test results for 17-aluminium.02-td.inp · 235d1ddb
  Micael Oliveira authored Oct 27, 2020
  
  235d1ddb
- Update tolerances for NiO GGA+U test. · bf78036f
  Micael Oliveira authored Oct 27, 2020
  
  bf78036f
Oct 26, 2020
- Merge branch 'forbid_unsupported_cases' into 'hotfix-10.2' · 7092a1c9
  Micael Oliveira authored Oct 26, 2020
  7092a1c9
Oct 23, 2020
- Adjusting a tolerance. · f29af4ca
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  f29af4ca
- Merge remote-tracking branch 'origin/hotfix-10.2' into forbid_unsupported_cases · 57d93449
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  57d93449
- Merge branch 'bugfix_ion_move' into 'hotfix-10.2' · dbd18bb5
  Micael Oliveira authored Oct 23, 2020
  dbd18bb5
- Propagate the change to the optimal control part of the code. · 2b28c3da
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  2b28c3da
- Correct the default for move_ions. · 2b8c2b05
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  2b8c2b05
Oct 20, 2020
- Adjusting the TDEnergyUpdateIter such that energy is computed when required by the tests. · 89a74f90
  Nicolas Tancogne-Dejean authored Oct 20, 2020
  
  89a74f90
Oct 19, 2020
- Fix a mistake in the previous commit. · 137f9a3d
  Nicolas Tancogne-Dejean authored Oct 09, 2020 and Nicolas Tancogne-Dejean committed Oct 19, 2020
  
  137f9a3d
- Merge branch 'fix_cube_format' into 'hotfix-10.2' · aed292a5
  Micael Oliveira authored Oct 19, 2020
  aed292a5
Oct 14, 2020
- According to http://gaussian.com/cubegen/ cube files are **always** in atomic... · 21c33902
  Micael Oliveira authored Oct 12, 2020
  21c33902
Oct 09, 2020
- Deactivate the calculation of forces for this test. · fd8f874d
  Nicolas Tancogne-Dejean authored Oct 09, 2020
  
  fd8f874d
Sep 17, 2020
- Merge with hotfix. · 41bf4b72
  Nicolas Tancogne-Dejean authored Sep 17, 2020
  
  41bf4b72
Sep 16, 2020
- Adjusting some of tests to not test unsupported cases. · 18d6c156
  Nicolas Tancogne-Dejean authored Sep 16, 2020
  
  18d6c156
Sep 15, 2020
- Since the dependency between MoveIons and TDEnergyUpdate is removed, this... · 3bfb5d08
  Nicolas Tancogne-Dejean authored Sep 15, 2020
  3bfb5d08
Sep 14, 2020
- Fix the argument move_ions of the propagators. · 146377b7
  Nicolas Tancogne-Dejean authored Jun 20, 2020
  
  146377b7
Aug 17, 2020
- bumped version number to 10.1 · 5fb09e3d
  Martin Lueders authored Aug 17, 2020
  
  View commits for tag 10.1 10.1
  5fb09e3d
Aug 12, 2020
- Merge branch 'bugfix_slater2' into 'hotfix-10.1' · fab2bb86
  Nicolas Tancogne-Dejean authored Aug 12, 2020
  fab2bb86
Aug 11, 2020
- Remove unused variables. · 4c13ed4f
  Nicolas Tancogne-Dejean authored Aug 11, 2020
  
  4c13ed4f
Aug 10, 2020
- Updating the test. · e580cae7
  Nicolas Tancogne-Dejean authored Aug 10, 2020
  
  e580cae7
- Merge branch 'fix_ffpe-trap_invalid' into 'hotfix-10.1' · 8c9ec298
  Martin Lueders authored Aug 10, 2020
  8c9ec298
- fix zero frequency · a345cdf3
  Martin Lueders authored Aug 10, 2020
  
  a345cdf3
Aug 07, 2020
- fixes in symmmetries and photo-spectrum · 5a914e68
  Martin Lueders authored Aug 07, 2020
  
  5a914e68
- second part of deltat2 fix · 3fd299f8
  Martin Lueders authored Aug 07, 2020
  
  3fd299f8
- first part of deltat2 fix · b58cc205
  Martin Lueders authored Aug 07, 2020
  
  b58cc205
- initialize t1 and t2 in spectrum_count_time_steps · 051b4279
  Martin Lueders authored Aug 07, 2020
  
  051b4279
Aug 06, 2020
- Merge branch '383-Fix-failing-OMP-pipeline-for-03-He-Hartree-Fock-test' into 'hotfix-10.1' · 956f3894
  Martin Lueders authored Aug 06, 2020
  956f3894
- Fix reduction variable initialization also for curvilinear coordinates. · 3046559c
  Heiko Appel authored Aug 06, 2020
  
  3046559c
- Use firstprivate for the OMP pragma to fix variable initialization. · 57c81fe2
  Heiko Appel authored Aug 06, 2020
  
  57c81fe2
- Fix uninitialized array elements for OMP private variable. · 0a558fef
  Heiko Appel authored Aug 06, 2020
  
  0a558fef
Aug 03, 2020
- Merge branch 'GPU-fix_for_rtx2080ti' into 'hotfix-10.1' · 4aa591d5
  Martin Lueders authored Aug 03, 2020
  4aa591d5
Jul 31, 2020
- fencing pragma statement · 6d053d31
  Martin Lueders authored Jul 31, 2020
  
  6d053d31
- limited loop unrolling · 03f8f7a6
  Martin Lueders authored Jul 31, 2020
  
  03f8f7a6
Jul 30, 2020
- Merge branch 'preconditioner_nonorthogonal_cells' into 'hotfix-10.1' · 7b42d3c1
  Nicolas Tancogne-Dejean authored Jul 30, 2020
  7b42d3c1
- Minor changes. · 41ae7264
  Nicolas Tancogne-Dejean authored Jul 30, 2020
  
  41ae7264
Jul 29, 2020
- Add a missing factor of two in the singular case. · 3e33f81f
  Nicolas Tancogne-Dejean authored Jul 29, 2020
  
  3e33f81f
- Merge branch 'fix_dielectric_function' into 'hotfix-10.1' · 82029b52
  Martin Lueders authored Jul 29, 2020
  82029b52