Commits · develop · David Strubbe / octopus · GitLab

Jun 12, 2021
- Make sure species is not initialized twice, as second time would give an incorrect results. · fa7877e2
  David Strubbe authored Jun 11, 2021
  
  fa7877e2
- Fix bugs in restart related to checking data_type. · e29cdc69
  David Strubbe authored Jun 11, 2021
  
  e29cdc69
- Test new reading of restart density in invert_ks. · 2df83241
  David Strubbe authored Jun 11, 2021
  
  2df83241
- Enable reading Octopus restart density in invert_ks code. · fe0b4cc1
  David Strubbe authored Jun 11, 2021
  
  fe0b4cc1
Jun 10, 2021
- Merge branch 'cuda_z2z_fft' into 'develop' · 239b2c5b
  Sebastian Ohlmann authored Jun 10, 2021
  239b2c5b
Jun 09, 2021
- Merge branch 'fix_mgga_term' into 'develop' · 7102a05e
  Micael Oliveira authored Jun 09, 2021
  7102a05e
- Merge branch 'clean_testsuite' into 'develop' · 30f57595
  Micael Oliveira authored Jun 09, 2021
  30f57595
- Making the accelerated test only run for CUDA. · 93dc5653
  Nicolas Tancogne-Dejean authored Mar 16, 2021 and Nicolas Tancogne-Dejean committed Jun 09, 2021
  
  93dc5653
- Remove some test files · 27414331
  Sebastian Ohlmann authored Jun 09, 2021
  
  27414331
- Update more tests · c70433f5
  Sebastian Ohlmann authored Jun 09, 2021
  
  c70433f5
- Fix LDA+U test · 674df8cc
  Sebastian Ohlmann authored Jun 09, 2021
  
  674df8cc
- Merge branch 'fix_lcao_nan_spinors' into 'develop' · d42c1133
  Sebastian Ohlmann authored Jun 09, 2021
  d42c1133
Jun 08, 2021
- Adding a test for the BR89 functional for solids. · b1b5d4f1
  Nicolas Tancogne-Dejean authored May 27, 2021
  
  b1b5d4f1
- Merge branch 'fix_accel_device' into 'develop' · 0509f7f3
  Nicolas Tancogne-Dejean authored Jun 08, 2021
  0509f7f3
- Disable GPU for some tests · 302804a6
  Sebastian Ohlmann authored Jun 08, 2021
  
  302804a6
- Making the code to guess the density for spinors more robbust. · 923e5d14
  Nicolas Tancogne-Dejean authored Jun 08, 2021 and Nicolas Tancogne-Dejean committed Jun 08, 2021
  
  923e5d14
- Fix file name in test · ffcb887d
  Sebastian Ohlmann authored Jun 08, 2021
  
  ffcb887d
- Renaming the test to allow for testing more MGGA functionals in solids. · d666f91f
  Nicolas Tancogne-Dejean authored May 27, 2021
  
  d666f91f
- Bugfixes for MGGAs with vtau. · 6e29f846
  Nicolas Tancogne-Dejean authored May 27, 2021
  6e29f846
- Fix intent in interface to cuda_init · c125c780
  Sebastian Ohlmann authored Jun 08, 2021
  c125c780
- Remove StatesPack=yes from all remaining test files · 09ebc69f
  Sebastian Ohlmann authored Jun 08, 2021
  
  09ebc69f
- Further cleaning of the testsuite. · e052babc
  Nicolas Tancogne-Dejean authored Feb 04, 2021 and Sebastian Ohlmann committed Jun 08, 2021
  
  e052babc
- Fix compiling: add semicolon · 0fa1c735
  Sebastian Ohlmann authored Feb 04, 2021
  
  0fa1c735
- Remove unnecessary variable · 7674ac4e
  Sebastian Ohlmann authored Feb 04, 2021
  
  7674ac4e
- Improve error message for allocation on GPUs · f6206075
  Sebastian Ohlmann authored Feb 04, 2021
  
  f6206075
- Change default for StatesPack · e7e2efe5
  Sebastian Ohlmann authored Feb 04, 2021
  e7e2efe5
- Removing an unnecessary line in many input files of the testsuite. · 12b0afc6
  Nicolas Tancogne-Dejean authored Feb 02, 2021 and Sebastian Ohlmann committed Jun 08, 2021
  
  12b0afc6
Jun 04, 2021
- Merge branch... · 6c95a72a
  Sebastian Ohlmann authored Jun 04, 2021
  6c95a72a
- Merge branch 'fix_hgh_semicore' into 'develop' · 20cfa9d7
  Martin Lueders authored Jun 04, 2021
  20cfa9d7
Jun 03, 2021
- The HGH pseudopotentials with semicore states for elements 71 to 78 were still not correct. · 11fea9dc
  Nicolas Tancogne-Dejean authored Jun 03, 2021
  
  11fea9dc
- Add a test for the complex-to-complex FFTs using the hybrid test. · aec1aa5f
  Nicolas Tancogne-Dejean authored Mar 09, 2021 and Nicolas Tancogne-Dejean committed Jun 03, 2021
  
  aec1aa5f
- Bugfix: the complex-to-complex FFTs were not supported with CUDA. · 7848d3fb
  Nicolas Tancogne-Dejean authored Mar 09, 2021 and Nicolas Tancogne-Dejean committed Jun 03, 2021
  7848d3fb
- Merge branch 'check_cufft' into 'develop' · 6b75f79d
  Nicolas Tancogne-Dejean authored Jun 03, 2021
  6b75f79d
Jun 02, 2021
- Set stream for cufft to avoid synchronization problems · c1427781
  Sebastian Ohlmann authored Jun 02, 2021
  c1427781
- Merge branch 'semicore_occupations' into 'develop' · 0cef93ac
  Martin Lueders authored Jun 02, 2021
  0cef93ac
Jun 01, 2021
- Semicore occupations · 35b74cc5
  Nicolas Tancogne-Dejean authored Jun 01, 2021
  35b74cc5
- Merge branch 'boundaries_phase_safeguard' into 'develop' · 2ec6fbd7
  Sebastian Ohlmann authored Jun 01, 2021
  2ec6fbd7
May 31, 2021
- Adding some safeguards for the application of periodic boundaries and phases · 20439734
  Nicolas Tancogne-Dejean authored May 31, 2021
  
  20439734
- merged hotfix-10.5 (corrected configure.ac) · 20534755
  Martin Lueders authored May 31, 2021
  
  20534755
- merged hotfix-10.5 · a960365a
  Martin Lueders authored May 31, 2021
  
  a960365a