Commits · master · Dmitry Morozov / CP2KInterface

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Sep 08, 2020
- Fixes for checkpointdata.h templates to work correctly with Visual Studio 2019 · bc85c606
  Dmitry Morozov authored Sep 08, 2020
  
  bc85c606
- Fixes for minor problems within Visual Studio 2019 builds · 3e1446a5
  Dmitry Morozov authored Sep 08, 2020
  
  3e1446a5
Sep 07, 2020
- Access the device status directly, remove the getter · 9a9745f2
  Artem Zhmurov authored Sep 07, 2020 and Paul Bauer committed Sep 07, 2020
  9a9745f2
Sep 06, 2020
- Prepare legacy checkpoint for modular simulator checkpointing · 8abc59d8
  Pascal Merz authored Sep 06, 2020 and Paul Bauer committed Sep 06, 2020
  8abc59d8
- Modular simulator: Simplify velocity update dispatch · 60041cbb
  Pascal Merz authored Sep 06, 2020 and Christian Blau committed Sep 06, 2020
  60041cbb
Sep 04, 2020
- String to array conversion functions · 87da3be1
  Christian Blau authored Sep 04, 2020 and Magnus Lundborg committed Sep 04, 2020
  87da3be1
- Introduce CheckpointData · 3216aceb
  Pascal Merz authored Apr 29, 2020
  3216aceb
Sep 03, 2020
- Remove unnecessary friend declaration · 4f4d9823
  Pascal Merz authored Sep 03, 2020
  
  4f4d9823
- Print lambda state to log file if using AWH for FEP. · 7d7cbb84
  Magnus Lundborg authored Sep 01, 2020 and Paul Bauer committed Sep 03, 2020
  7d7cbb84
- Fix bug it GPU halo exchange initialization for continuation runs · 7c9da4e3
  Alan Gray authored Aug 23, 2020
  7c9da4e3
- Make dd_collect_vec independent of t_state · 93fcbcf9
  Pascal Merz authored Sep 02, 2020
  93fcbcf9
Sep 02, 2020
- Move listed and wall forces out of do_force_lowlevel() · e1f40a44
  Berk Hess authored Sep 02, 2020 and Artem Zhmurov committed Sep 02, 2020
  e1f40a44
- Enable splitting of listed interaction calculation · 6fc72187
  Berk Hess authored Sep 02, 2020 and Paul Bauer committed Sep 02, 2020
  6fc72187
- Fix improved SIMD angles() · 132f5c9f
  Gilles Gouaillardet authored Sep 02, 2020 and Paul Bauer committed Sep 02, 2020
  132f5c9f
Aug 31, 2020
- Merge branch 'release-2020' into master · 788b8ae3
  Paul Bauer authored Aug 31, 2020
  788b8ae3
Aug 28, 2020
- Add SIMD version of harmonic bonds · d2598712
  Berk Hess authored Aug 28, 2020 and Mark Abraham committed Aug 28, 2020
  d2598712
Aug 27, 2020
- Avoid seg fault when PME-PP GPU comm flag is used in isolation · 07918418
  Alan Gray authored Aug 23, 2020
  07918418
- Clarify t_inputrec allocation logic in runner.cpp. · a33f2ad8
  M. Eric Irrgang authored Aug 27, 2020
  a33f2ad8
- Use a heap object for inputrec in gmx::Mdrunner::mdrunner(). · 0deeba4e
  M. Eric Irrgang authored Aug 27, 2020 and Artem Zhmurov committed Aug 27, 2020
  0deeba4e
- Add ForceBuffers class · 8601caf8
  Berk Hess authored Aug 27, 2020
  8601caf8
Aug 26, 2020
- Permit build with CUDA 11.0 · 8c83c4c8
  Mark Abraham authored Aug 26, 2020 and Paul Bauer committed Aug 26, 2020
  8c83c4c8
- fix check_assign_interactions_atom() · 7d83d160
  Gilles Gouaillardet authored Aug 21, 2020 and Paul Bauer committed Aug 26, 2020
  7d83d160
Aug 25, 2020
- Avoid log(0) if probability is too low · 87516a80
  Magnus Lundborg authored Aug 25, 2020 and Joe Jordan committed Aug 25, 2020
  87516a80
Aug 24, 2020
- Move GPU devices management into hardware subfolder · e519efa8
  Artem Zhmurov authored Aug 24, 2020 and Joe Jordan committed Aug 24, 2020
  e519efa8
Aug 21, 2020
- Accept Python versions higher than 3.8. · 7a447aac
  M. Eric Irrgang authored Aug 20, 2020 and M. Eric Irrgang committed Aug 21, 2020
  7a447aac
- Remove conditional for CMake < 3.12. · 11af8e16
  M. Eric Irrgang authored Jun 15, 2020 and Joe Jordan committed Aug 21, 2020
  11af8e16
Aug 20, 2020
- Make it possible to use FEP lambda states as a reaction coordinate in AWH.... · 176671b9
  Magnus Lundborg authored Aug 20, 2020
  176671b9
- Enable CI testing of OpenAPI / OpenCL · ea20c5f0
  Erik Lindahl authored Aug 20, 2020 and Paul Bauer committed Aug 20, 2020
  ea20c5f0
- Fix bug in Lincs GPU setup · 87372d0f
  Alan Gray authored Aug 20, 2020 and Artem Zhmurov committed Aug 20, 2020
  87372d0f
Aug 18, 2020
- Allow more granularity for public interfaces in build tree. · 39132a7e
  M. Eric Irrgang authored Aug 17, 2020 and Christian Blau committed Aug 18, 2020
  39132a7e
Aug 17, 2020
- Use proper doxygen tags in modular simulator · 39627121
  Pascal Merz authored Jun 20, 2020
  39627121
- Allow simpler use of scripted container builds · 48f9056c
  Mark Abraham authored Aug 06, 2020
  48f9056c
- Restore use of CUDA 11.0 in CI · 26b2b989
  Mark Abraham authored Aug 17, 2020 and Paul Bauer committed Aug 17, 2020
  26b2b989
- Fix clang-format · 3f806faf
  Paul Bauer authored Aug 17, 2020
  3f806faf
- Build fewer unnecessary SIMD kernels in CI · 2a98dbd0
  Mark Abraham authored Aug 17, 2020 and Paul Bauer committed Aug 17, 2020
  2a98dbd0
- Support oneAPI in gitlab CI · e9cb08d1
  Mark Abraham authored Aug 17, 2020
  e9cb08d1
- Reduce artifact size · 48389eda
  Paul Bauer authored Aug 17, 2020 and Mark Abraham committed Aug 17, 2020
  48389eda
- Stopped using images in biophysics Docker repository · 522fd3d9
  Mark Abraham authored Aug 17, 2020 and Erik Lindahl committed Aug 17, 2020
  522fd3d9
- Avoid builds with RelWithDebInfo · 428a977d
  Mark Abraham authored Aug 16, 2020 and Erik Lindahl committed Aug 17, 2020
  428a977d
- Fix isHostMemoryPinned for changes in CUDA 11.0 · 5442031a
  Mark Abraham authored Aug 17, 2020 and Artem Zhmurov committed Aug 17, 2020
  5442031a