Commits · develop · Aria / octopus · GitLab

Dec 14, 2019
- Merge branch 'improve_gs_parallel_states' into 'develop' · 7c58a40f
  Micael Oliveira authored Dec 14, 2019
  7c58a40f
Dec 13, 2019
- Really test the GPU part · 911364dd
  Sebastian Ohlmann authored Dec 13, 2019
  
  911364dd
- Fix states rotation for parallel in states on GPUs · 1e4ecc75
  Sebastian Ohlmann authored Dec 13, 2019
  
  1e4ecc75
- Add one more small rmmdiis test without scalapack · 98e04a2e
  Sebastian Ohlmann authored Dec 09, 2019
  98e04a2e
- Enable states parallelization for one test · 36add3cf
  Sebastian Ohlmann authored Dec 09, 2019
  
  36add3cf
- Check different orthogonalization and subspace diagonalization · 46b2ab31
  Sebastian Ohlmann authored Dec 04, 2019
  
  46b2ab31
- Write out matrix if debug info activated · b7bb1dde
  Sebastian Ohlmann authored Dec 02, 2019
  
  b7bb1dde
- Fix reductions for eigenvalues · 7f22c976
  Sebastian Ohlmann authored Dec 01, 2019
  
  7f22c976
- Add mpi fence around communication · 29f6acce
  Sebastian Ohlmann authored Nov 29, 2019
  
  29f6acce
- Improve states parallelization in RMMDIIS · e69a5f90
  Sebastian Ohlmann authored Nov 29, 2019
  e69a5f90
- Support states parallelization for subspace_diag on GPUs · c3eb06d9
  Sebastian Ohlmann authored Nov 29, 2019
  c3eb06d9
- Fix states parallelization for states_elec_parallel_gather_3 · be747843
  Sebastian Ohlmann authored Nov 29, 2019
  be747843
- Support states parallelization for calculating overlap on GPUs · 3d80ed7d
  Sebastian Ohlmann authored Nov 29, 2019
  3d80ed7d
- Support states parallelization for MGS orthogonalization · 582b5e34
  Sebastian Ohlmann authored Nov 29, 2019
  582b5e34
- Merge branch 'fix_fftw_m4' into 'develop' · 9d17e053
  Micael Oliveira authored Dec 13, 2019
  9d17e053
- Merge branch 'remove_single_precision_code' into 'develop' · f787946a
  Micael Oliveira authored Dec 13, 2019
  f787946a
Dec 12, 2019
- Remove the single precision related parts of the code. · 1652d879
  Nicolas Tancogne-Dejean authored Dec 12, 2019
  
  1652d879
- Merge branch 'fix_test_input' into 'develop' · 95bfabf5
  Micael Oliveira authored Dec 12, 2019
  95bfabf5
- Fix the name of the variable. · e5f71eb6
  Nicolas Tancogne-Dejean authored Dec 12, 2019
  
  e5f71eb6
Dec 11, 2019
- Merge 'masked_periodic_boundaries' into 'develop' · bb01fce6
  Micael Oliveira authored Dec 11, 2019
  bb01fce6
- Merge branch 'forces_exp_notation' into 'develop' · fdf4f0eb
  Micael Oliveira authored Dec 11, 2019
  fdf4f0eb
Dec 10, 2019
- Remove the reference of the previous test. · 22457bf5
  Nicolas Tancogne-Dejean authored Dec 10, 2019
  
  22457bf5
- Move the test for masked periodic boundary conditions to another test. · caaf3b23
  Nicolas Tancogne-Dejean authored Dec 10, 2019
  
  caaf3b23
- Adapt logics for fftw m4 file · 7ed13fd7
  Sebastian Ohlmann authored Dec 10, 2019
  7ed13fd7
- Improve FFTW check · 71fab689
  Sebastian Ohlmann authored Dec 10, 2019
  
  71fab689
- Check for FCFLAGS_FFTW · 34cb00a1
  Sebastian Ohlmann authored Dec 09, 2019
  
  34cb00a1
- Use LAPACK/BLAS libs when testing for fftw · c321d00e
  Sebastian Ohlmann authored Dec 09, 2019
  
  c321d00e
- Improve fftw m4 macro · 09a79a50
  Sebastian Ohlmann authored Dec 06, 2019
  09a79a50
- Revert "Modify the m4 file for fft to allow linking against MKL FFTs without... · 58d5f0d2
  Sebastian Ohlmann authored Dec 06, 2019
  58d5f0d2
- Revert "Change the position of the comment." · 1ccfe993
  Sebastian Ohlmann authored Dec 06, 2019
  1ccfe993
- Forces are writen in exponential format in static/info. · a5224809
  Nicolas Tancogne-Dejean authored Dec 10, 2019
  
  a5224809
Dec 09, 2019
- Fix the masking for domain parallelization. · 6fdf8ec8
  Nicolas Tancogne-Dejean authored Dec 09, 2019
  
  6fdf8ec8
- Merge branch 'masked_periodic_boundaries' of... · 20702296
  Nicolas Tancogne-Dejean authored Dec 09, 2019
  20702296
- Changing ipp to ip. · 5358865d
  Nicolas Tancogne-Dejean authored Dec 05, 2019 and Nicolas Tancogne-Dejean committed Dec 09, 2019
  
  5358865d
- Adding a test for the new feature. · 0d742a61
  Nicolas Tancogne-Dejean authored Dec 05, 2019 and Nicolas Tancogne-Dejean committed Dec 09, 2019
  
  0d742a61
- Defines a mask for which periodic boundaries are replaced by zero boundary conditions. · c44dd8d6
  Nicolas Tancogne-Dejean authored Dec 05, 2019 and Nicolas Tancogne-Dejean committed Dec 09, 2019
  
  c44dd8d6
- Merge branch 'dotpv_streams' into 'develop' · 990b42f5
  Micael Oliveira authored Dec 09, 2019
  990b42f5
Dec 08, 2019
- Remove kernels not needed anymore · f431e73c
  Sebastian Ohlmann authored Dec 08, 2019
  
  f431e73c
- Remove synchronizations in accel_dot and accel_nrm2 · a486bbe3
  Sebastian Ohlmann authored Dec 08, 2019
  a486bbe3
- Merge branch 'cuda_aware_mpi' into 'develop' · 992fcb0c
  Micael Oliveira authored Dec 08, 2019
  992fcb0c