elpa merge requestshttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests2020-09-19T16:56:29Zhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/43CUDA minor updates2020-09-19T16:56:29ZWenzhe YuCUDA minor updates* Fixed some trivial typos
* Made the Householder kernel more readable and consistent with the paper* Fixed some trivial typos
* Made the Householder kernel more readable and consistent with the paperhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/42Reproducible code2020-09-16T13:46:46ZAndreas MarekReproducible codehttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/41Reorganize files2020-09-15T05:59:23ZAndreas MarekReorganize filesAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/40Threshold for check pd2020-08-03T07:05:37ZWenzhe YuThreshold for check pdThis feature is used in FHI-aims and other quantum chemistry and electronic structure codes as a standard approach to handle ill-conditioning. For example:
* [The Journal of Chemical Physics 152, 194103 (2020)](https://doi.org/10.1063/5...This feature is used in FHI-aims and other quantum chemistry and electronic structure codes as a standard approach to handle ill-conditioning. For example:
* [The Journal of Chemical Physics 152, 194103 (2020)](https://doi.org/10.1063/5.0007045)
* [The Journal of Chemical Physics 151, 241102 (2019)](https://doi.org/10.1063/1.5139948)https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/39Use `#!/usr/bin/env python3`2020-07-31T13:43:06ZWenzhe YuUse `#!/usr/bin/env python3``#!/usr/bin/python3` only works if python3 is found in `/usr/bin`. `#!/usr/bin/env python3` is more flexible. See e.g. [this SO question](https://stackoverflow.com/questions/5709616/whats-the-difference-between-python-shebangs-with-usr-b...`#!/usr/bin/python3` only works if python3 is found in `/usr/bin`. `#!/usr/bin/env python3` is more flexible. See e.g. [this SO question](https://stackoverflow.com/questions/5709616/whats-the-difference-between-python-shebangs-with-usr-bin-env-rather-than-hard).https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/38Allow user code to set threshold for check_pd2020-07-25T07:55:19ZWenzhe YuAllow user code to set threshold for check_pdThis feature is used in FHI-aims and other quantum chemistry and electronic structure codes as a standard approach to handle ill-conditioning. For example:
* [The Journal of Chemical Physics 152, 194103 (2020)](https://doi.org/10.1063/5....This feature is used in FHI-aims and other quantum chemistry and electronic structure codes as a standard approach to handle ill-conditioning. For example:
* [The Journal of Chemical Physics 152, 194103 (2020)](https://doi.org/10.1063/5.0007045)
* [The Journal of Chemical Physics 151, 241102 (2019)](https://doi.org/10.1063/1.5139948)https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/37Fix for building ELPA with PAPI2020-07-24T06:22:05ZWenzhe YuFix for building ELPA with PAPII think there's a typo in `configure.ac`.I think there's a typo in `configure.ac`.https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/36Loh/python32020-07-20T05:40:27ZAndreas MarekLoh/python3Andreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/35Fix a bug in elpa_multiply_a_b2020-06-05T06:33:38ZWenzhe YuFix a bug in elpa_multiply_a_bIn `elpa_multiply_a_b` I wanted to call `mpi_comm_rank` but accidentally called `mpi_comm_size`. This only affects the GPU initialization where GPUs are assigned to CPU cores based on their MPI ranks. Should be a trivial fix.In `elpa_multiply_a_b` I wanted to call `mpi_comm_rank` but accidentally called `mpi_comm_size`. This only affects the GPU initialization where GPUs are assigned to CPU cores based on their MPI ranks. Should be a trivial fix.https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/34Remove some debug prints2020-06-05T06:33:14ZWenzhe YuRemove some debug printsJust some trivial changes to avoid direct printing to stdout.Just some trivial changes to avoid direct printing to stdout.https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/33Master pre stage2020-04-16T11:31:01ZAndreas MarekMaster pre stageAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/32Master pre stage2020-04-08T19:06:28ZAndreas MarekMaster pre stageAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/31Matrix redistribute2020-04-08T12:47:51ZAndreas MarekMatrix redistributeAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/30Fixes2020-04-07T06:10:48ZWenzhe YuFixesHi @amarek
I'm submitting a few fixes to the latest feature branch for your consideration. Specifically, this merge request intends to
* Fix compilation with `--enable-Fortran2008-features=no` (which I think is not tested by the CI)
* ...Hi @amarek
I'm submitting a few fixes to the latest feature branch for your consideration. Specifically, this merge request intends to
* Fix compilation with `--enable-Fortran2008-features=no` (which I think is not tested by the CI)
* Add a missing allocation in the 4th step of ELPA2
* Kill a potential crash in the 5th step of ELPA2
* Fix a problematic leading dimension in the Hermitian multiply code
Thank you in advance for reviewing these changes.https://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/28Elpa gpu pinned2020-04-01T00:32:25ZAndreas MarekElpa gpu pinnedAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/27Redistribute2020-03-05T10:06:19ZAndreas MarekRedistributeAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/26Skew2019-11-04T16:42:04ZAndreas MarekSkewAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/25Pkus/devel2019-10-31T09:38:42ZPavel KusPkus/develRemoving the GPU kernel. Fixing GPU memory leak. Adding tool to analyze GPU memory usage.Removing the GPU kernel. Fixing GPU memory leak. Adding tool to analyze GPU memory usage.Pavel KusPavel Kushttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/24Gitlab CI: Test for 64bit blas and 32bit MPI2019-10-30T06:01:56ZAndreas MarekGitlab CI: Test for 64bit blas and 32bit MPIAndreas MarekAndreas Marekhttps://gitlab.mpcdf.mpg.de/elpa/elpa/-/merge_requests/23Long int scalapack2019-10-26T14:18:02ZAndreas MarekLong int scalapackAndreas MarekAndreas Marek