Commits · main · yangqp813 / octopus · GitLab

Jun 28, 2024
- Merge branch 'fortrancl' into 'main' · 684b5ff7
  Sebastian Ohlmann authored Jun 28, 2024
  684b5ff7
Jun 26, 2024
- Merge branch 'dft_u/optimize_reductions' into 'main' · 58e23bb4
  Nicolas Tancogne-Dejean authored Jun 26, 2024
  58e23bb4
- Combining MPI reductions for improved performances for DFT+U with domain decomposition. · c33e2421
  Nicolas Tancogne-Dejean authored Jun 25, 2024
  
  c33e2421
Jun 25, 2024
- Merge branch 'liboct_parser/stream_function' into 'main' · b6edf69b
  Alex Buccheri authored Jun 25, 2024
  b6edf69b
- Add error handling for file opening, initial allocation *s for line parsing,... · fa5c8e11
  Alex Buccheri authored Jun 20, 2024
  fa5c8e11
- Merge branch 'cmake/doxygen_support' into 'main' · d82d154c
  Martin Lueders authored Jun 25, 2024
  d82d154c
Jun 24, 2024
- Merge branch 'feat/fortuno' into 'main' · f8e69a33
  Alex Buccheri authored Jun 24, 2024
  f8e69a33
- Guard against compilation with gfortran < 12.0.0 for unit testing with Fortuno. · e8ab07f8
  Alex Buccheri authored Jun 24, 2024
  
  e8ab07f8
Jun 21, 2024
- Remove custom solution for building doxygen with cmake, in favour of `doxygen_add_docs` function. · 5b3cb039
  Alex Buccheri authored Jun 21, 2024
  
  5b3cb039
- Support doxygen build as a custom cmake target. Note that whilst this works,... · b55a6b3c
  Alex Buccheri authored Jun 03, 2024
  b55a6b3c
- Completely refactor: · 110489a8
  Alex Buccheri authored Jun 03, 2024
  110489a8
- Add Fortuno MPI, with consistent aliasing. · 3f85611a
  Alex Buccheri authored Jun 18, 2024
  3f85611a
- Example using Fortuno · fc81f5a4
  Cristian Le authored Feb 28, 2024 and Alex Buccheri committed Jun 21, 2024
  fc81f5a4
- Directory example changed to use tree structure. · ba83b6cc
  Alex Buccheri authored May 09, 2024
  ba83b6cc
- Basic instructions: Octopus Unit Testing with Fortuno · dcf34535
  Alex Buccheri authored Apr 24, 2024
  
  dcf34535
- Example using Fortuno · 11b47f66
  Cristian Le authored Feb 28, 2024 and Alex Buccheri committed Jun 21, 2024
  11b47f66
- Add a new wrapper function, `parse_input_string`, that accepts a string... · 1f50a145
  Alex Buccheri authored Jun 21, 2024
  1f50a145
- Refactor `parse_input` such that parsing a block is defined as a function, and... · c7b6a29c
  Alex Buccheri authored Jun 11, 2024
  c7b6a29c
- Merge branch 'manual/zora' into 'main' · a854e4e9
  Nicolas Tancogne-Dejean authored Jun 21, 2024
  a854e4e9
- Add a mention of ZORA in the manual. · 3777256e
  Nicolas Tancogne-Dejean authored Jun 20, 2024
  3777256e
Jun 20, 2024
- Merge branch 'manual/oct_vdw_c6' into 'main' · f87a24ab
  Alex Buccheri authored Jun 20, 2024
  f87a24ab
- Add some documentation for the oct-vdw_c6 script · ca42bf23
  Nicolas Tancogne-Dejean authored Jun 20, 2024
  
  ca42bf23
- Merge branch 'cell_volume' into 'main' · 2c4cebb4
  Nicolas Tancogne-Dejean authored Jun 20, 2024
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- Update tolerances. · 613bd9c3
  Nicolas Tancogne-Dejean authored Jun 18, 2024
  613bd9c3
Jun 19, 2024
- Add the support of nonsymmorphic symmetries for stress-strain symmetrization. · a4f4f85c
  Nicolas Tancogne-Dejean authored May 29, 2024
  
  a4f4f85c
- Improve the strain symmetrization · 4f335659
  Nicolas Tancogne-Dejean authored May 29, 2024 and Nicolas Tancogne-Dejean committed Jun 19, 2024
  4f335659
- Minor improvements of the previous commits. · 55d692ba
  Nicolas Tancogne-Dejean authored May 28, 2024
  
  55d692ba
- Add a symmetrization of the strain tensor, to preserve symmetries of the... · 7eff3aeb
  Nicolas Tancogne-Dejean authored May 25, 2024
  7eff3aeb
- Implementing volume optimization · 20eb911a
  Nicolas Tancogne-Dejean authored May 24, 2024
  20eb911a
- change permissions of count_lines script · 340159fd
  Martin Lueders authored Jun 19, 2024
  
  340159fd
- Merge branch 'gitlab-ci-development' into 'main' · 8cec0033
  Martin Lueders authored Jun 19, 2024
  8cec0033
- Assign function value to prevent compilation error with Intel compiler. · 0a952676
  Alex Buccheri authored Jun 19, 2024
  
  0a952676
- Only output to parser.log from root process. · 24f76e6e
  Alex Buccheri authored Jun 19, 2024
  
  24f76e6e
- Move call to `varinfo_end` stub to before MPI finalization · d5b288f6
  Alex Buccheri authored Jun 19, 2024
  
  d5b288f6
- Update tolerances 4: additional failure in foss_cuda_mpi_omp_autotools · d60702d8
  Martin Lang authored Jun 19, 2024 and Alex Buccheri committed Jun 19, 2024
  
  d60702d8
- Update tolerances 3: valgrind is now running on Sandybrigde · f53768fb
  Martin Lang authored Jun 18, 2024 and Alex Buccheri committed Jun 19, 2024
  
  f53768fb
- Update tolerances 2: foss-mpi-min with different config.h · 2ca280df
  Martin Lang authored Jun 18, 2024 and Alex Buccheri committed Jun 19, 2024
  2ca280df
- Tolerance updates 1: identical config.h · f57acd67
  Martin Lang authored Jun 18, 2024 and Alex Buccheri committed Jun 19, 2024
  f57acd67
- Gitlab CI · b2110b39
  Martin Lang authored Apr 30, 2024 and Alex Buccheri committed Jun 19, 2024
  
  b2110b39
Jun 17, 2024
- Merge branch 'refactor/hardware_module' into 'main' · 46b8bcfc
  Alex Buccheri authored Jun 17, 2024
  46b8bcfc