Commits · v2019-beta1 · jooooow / GROMACS

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Oct 22, 2018
- GROMACS 2019 first beta release · d42a815e
  Paul Bauer authored Oct 10, 2018
  View commits for tag v2019-beta1 v2019-beta1
  d42a815e
Oct 21, 2018
- Fix mdrun start/end time print · 5abf87a1
  Berk Hess authored Oct 19, 2018 and Mark Abraham committed Oct 21, 2018
  5abf87a1
Oct 19, 2018
- Documentation bug in gmxapi/context.h · eb041329
  M. Eric Irrgang authored Oct 19, 2018 and Mark Abraham committed Oct 19, 2018
  eb041329
Oct 18, 2018
- Remove unused files in docs/manual · bd65de70
  Paul Bauer authored Oct 18, 2018
  bd65de70
- Add env.var. to disable update groups · 77097d05
  Berk Hess authored Oct 17, 2018 and Mark Abraham committed Oct 18, 2018
  77097d05
Oct 16, 2018
- Eliminated t_ifunc from t_interaction_function · 01f9f197
  Mark Abraham authored Oct 15, 2018
  01f9f197
- Move gmx_ffparams_t to forcefieldparameters · f3729f9d
  Magnus Lundborg authored Oct 15, 2018 and Mark Abraham committed Oct 16, 2018
  f3729f9d
- Task assignment for bonded interactions on CUDA GPUs · a07e8b21
  Mark Abraham authored Oct 11, 2018
  a07e8b21
- Fix compiler issues · ca6ba370
  Mark Abraham authored Oct 16, 2018
  ca6ba370
- Removed support for NVIDIA CC 2.x devices (codename Fermi) · 354ebb3e
  Mark Abraham authored Oct 14, 2018
  354ebb3e
Oct 15, 2018
- Improve robustness of end-to-end testing · 875b03c8
  Mark Abraham authored Oct 10, 2018
  875b03c8
- Release notes for restraint module and gmxapi. · 7347b922
  M. Eric Irrgang authored Oct 14, 2018
  7347b922
- Create ExclusionBlocks · d7886918
  Mark Abraham authored Oct 15, 2018
  d7886918
- De-duplicating mdrun setup · 7814d727
  Mark Abraham authored Oct 09, 2018
  7814d727
- Enable output of average pull force and positions. · e2e75fc3
  Magnus Lundborg authored Nov 17, 2016 and Mark Abraham committed Oct 15, 2018
  e2e75fc3
- Ignore pyenv config file. · 36818c35
  M. Eric Irrgang authored Oct 15, 2018
  36818c35
- Preparation for de-duplicating mdrun setup · df3b598f
  M. Eric Irrgang authored Oct 14, 2018 and Paul Bauer committed Oct 15, 2018
  df3b598f
Oct 14, 2018
- Add some "to do"s for MDModules and Impl. · 6da853b0
  M. Eric Irrgang authored Oct 08, 2018 and Paul Bauer committed Oct 14, 2018
  6da853b0
- Fix compiler warnings · c4e5862f
  Mark Abraham authored Oct 14, 2018 and Paul Bauer committed Oct 14, 2018
  c4e5862f
- Resolve some linter warnings. · ed5a59e6
  M. Eric Irrgang authored Oct 14, 2018 and Mark Abraham committed Oct 14, 2018
  ed5a59e6
- Fix more clang-6 warnings in CUDA code · 97fe7d2f
  Szilárd Páll authored Oct 09, 2018
  97fe7d2f
- Test signaling facility through session resources. · d5684606
  M. Eric Irrgang authored Oct 13, 2018 and Mark Abraham committed Oct 14, 2018
  d5684606
- Modernize OpenCL memory allocation flags · 866c0086
  Szilárd Páll authored Oct 09, 2018 and Mark Abraham committed Oct 14, 2018
  866c0086
- Clean up gmxapi testsupport output. · e9b284a2
  M. Eric Irrgang authored Oct 13, 2018 and Mark Abraham committed Oct 14, 2018
  e9b284a2
- gmxapi::UsageError · a1353e77
  M. Eric Irrgang authored Oct 12, 2018 and Mark Abraham committed Oct 14, 2018
  a1353e77
- Allow API access to simulation signals. · 806b4574
  M. Eric Irrgang authored Oct 11, 2018 and Mark Abraham committed Oct 14, 2018
  806b4574
Oct 13, 2018
- Add and enable PME OpenCL · 85b8ed21
  Aleksei Iupinov authored May 16, 2018 and Mark Abraham committed Oct 14, 2018
  85b8ed21
- Quiet compiler warnings · 37453a1d
  Mark Abraham authored Oct 12, 2018 and Berk Hess committed Oct 13, 2018
  37453a1d
- Updated name of intemolecular exclusions function · dc253ae1
  Viacheslav authored Oct 12, 2018 and Berk Hess committed Oct 13, 2018
  dc253ae1
- Deprecate various functionality in GROMACS 2019 · cf2d8336
  Mark Abraham authored Sep 24, 2018 and Berk Hess committed Oct 13, 2018
  cf2d8336
Oct 12, 2018
- Add gmxapi session resources. · 05b388dd
  M. Eric Irrgang authored Oct 11, 2018
  05b388dd
- Enable restraints facilities. · 8bc1688d
  M. Eric Irrgang authored Oct 09, 2018
  8bc1688d
- Add API for adding MDModules / Restraints. · a888e947
  M. Eric Irrgang authored Oct 02, 2018 and Mark Abraham committed Oct 12, 2018
  a888e947
- Implement assigning bondeds to the GPU · 03ed8032
  Berk Hess authored Oct 09, 2018 and Mark Abraham committed Oct 12, 2018
  03ed8032
- Initialize force vector in PotentialPointData constructor. · c46134d9
  M. Eric Irrgang authored Oct 12, 2018
  c46134d9
- Add restraints framework. · 0c6b7e5a
  M. Eric Irrgang authored Oct 03, 2018 and Mark Abraham committed Oct 12, 2018
  0c6b7e5a
- Implemented QM/MM workflow inside core GROMACS · 1113f056
  Viacheslav authored Jan 05, 2018 and Mark Abraham committed Oct 12, 2018
  1113f056
- Exclude gmxapi source files from include sorting · 6f025f6e
  Mark Abraham authored Oct 04, 2018
  6f025f6e
Oct 11, 2018
- Reinstated quasiharmonic entropy calculation in gmx anaeig. · 75aa9b88
  David van der Spoel authored Oct 04, 2018 and Mark Abraham committed Oct 11, 2018
  75aa9b88
- Add gmxapi::Workflow. · 5327f266
  M. Eric Irrgang authored Oct 02, 2018
  5327f266