Commits · main · Martin Lang / octopus · GitLab

Nov 27, 2025
- Merge branch 'fortuno-leaks' into 'main' · 9ab392f9
  Alex Buccheri authored Nov 27, 2025
  9ab392f9
- Merge branch 'adios2_cmake_default' into 'main' · 98711da5
  Alex Buccheri authored Nov 27, 2025
  98711da5
- Merge branch 'td_relocate_lindblad_init' into 'main' · 4cb604ec
  Sebastian Ohlmann authored Nov 27, 2025
  4cb604ec
Nov 26, 2025
- Address review comments · 5df15b8f
  Henri Menke authored Nov 26, 2025
  
  5df15b8f
- Add launcher wrapper for unit tests · 6ed79543
  Henri Menke authored Nov 26, 2025
  
  6ed79543
- Move where initialisation of dm_propagation_init_run is called, such that it... · 2bdaa015
  Alex Buccheri authored Nov 25, 2025
  2bdaa015
- Remove outdated comments · 0e5d8b47
  Sebastian Ohlmann authored Nov 26, 2025
  
  0e5d8b47
Nov 25, 2025
- Run Fortuno unit tests with MPI+OpenMP · cdadf1d2
  Henri Menke authored Nov 25, 2025
  
  cdadf1d2
- Disable ADIOS2 support for scikit build · 778a5788
  Sebastian Ohlmann authored Nov 25, 2025
  
  778a5788
Nov 24, 2025
- Merge branch 'fix_GO-output' into 'main' · 39490c32
  Martin Lueders authored Nov 24, 2025
  39490c32
- allow for reading both new and old xyz format · 09a214a9
  Martin Lueders authored Nov 24, 2025
  
  09a214a9
Nov 21, 2025
- Make ADIOS2 used by default and adapt logic · 7b870d00
  Sebastian Ohlmann authored Nov 21, 2025
  7b870d00
- Fix or suppress memory leaks in Fortuno · 0420cda8
  Henri Menke authored Nov 21, 2025
  
  0420cda8
Nov 20, 2025
- update references due to extended output format · c9f36f81
  Martin Lueders authored Nov 20, 2025
  
  c9f36f81
- change default for removing total force · ae177b00
  Martin Lueders authored Oct 14, 2025
  
  ae177b00
- extend precision of geoemtry in cube files · e4ed4c50
  Martin Lueders authored Nov 10, 2025
  
  e4ed4c50
- print more decimals for positions · 330cec1d
  Martin Lueders authored Oct 14, 2025
  
  330cec1d
Nov 19, 2025
- Merge branch 'ci-split-docker-image-creation' into 'main' · ce0c123f
  Martin Lang authored Nov 19, 2025
  ce0c123f
Nov 18, 2025
- Merge branch 'ionic_current_output' into 'main' · 18a7c7ef
  Sebastian Ohlmann authored Nov 18, 2025
  18a7c7ef
- Fix testsuite tolerance for new test · 011a4d63
  Sebastian Ohlmann authored Nov 18, 2025
  
  011a4d63
- Add test for ionic current · 7869bbf5
  Sebastian Ohlmann authored Nov 17, 2025
  
  7869bbf5
- Add output for ionic current · 05ab2342
  Sebastian Ohlmann authored Nov 17, 2025
  05ab2342
Nov 17, 2025
- Add functions for computing the ionic current · cf7eeb86
  Sebastian Ohlmann authored Nov 17, 2025
  cf7eeb86
- Rewrite building of octopus docker images · 2b646529
  Martin Lang authored Oct 23, 2025
  2b646529
- Merge branch 'fix_recalculate_gs' into 'main' · 2eebf278
  Sebastian Ohlmann authored Nov 17, 2025
  2eebf278
- Fix rest: adjust file positions for matches · 9aeef204
  Sebastian Ohlmann authored Nov 17, 2025
  
  9aeef204
Nov 14, 2025
- Merge branch 'remove_opencl' into 'main' · 349d2342
  Sebastian Ohlmann authored Nov 14, 2025
  349d2342
- Merge branch 'slater_oep_solids' into 'main' · 50d7548c
  Nicolas Tancogne-Dejean authored Nov 14, 2025
  50d7548c
- Documentation update · 1164e9fe
  Sebastian Ohlmann authored Nov 14, 2025
  1164e9fe
- Update documentation · a8026822
  Sebastian Ohlmann authored Nov 14, 2025
  a8026822
- Longer propagation to test RecalculateGSDuringEvolution · e13168a9
  Sebastian Ohlmann authored Nov 14, 2025
  
  e13168a9
- Fix RecalculateGSDuringEvolution · 6359c0ec
  Sebastian Ohlmann authored Nov 14, 2025
  6359c0ec
- Update the logic of the bb mixing, to allow to set the mixing coefficient. Use... · 239f1d9d
  Nicolas Tancogne-Dejean authored Nov 11, 2025 and Nicolas Tancogne-Dejean committed Nov 14, 2025
  239f1d9d
- Allow to run Slater for solids and add the support of OEP full with k-points. · 5214ebfd
  Nicolas Tancogne-Dejean authored Nov 09, 2025
  
  5214ebfd
Nov 13, 2025
- Merge branch 'avoid_cheby_first_step' into 'main' · 0fd805df
  Sebastian Ohlmann authored Nov 13, 2025
  0fd805df
- Shift the variable definition to the chebyshev filter object. · b4c735b0
  Nicolas Tancogne-Dejean authored Nov 13, 2025
  
  b4c735b0
- Use new kernel file names · e72554f7
  Sebastian Ohlmann authored Nov 13, 2025
  
  e72554f7
- Rename kernel files and restructure headers · 8bd005c5
  Sebastian Ohlmann authored Nov 13, 2025
  8bd005c5
- Remove OpenCL backend · 1049286f
  Sebastian Ohlmann authored Nov 13, 2025
  1049286f
Nov 12, 2025
- Merge branch 'improved_oct_wannier' into 'main' · 7a30cbb1
  Nicolas Tancogne-Dejean authored Nov 12, 2025
  7a30cbb1