Commits · v2019-beta3 · jooooow / GROMACS

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Nov 22, 2018
- GROMACS 2019 third beta release · 27c811c3
  Paul Bauer authored Nov 19, 2018
  View commits for tag v2019-beta3 v2019-beta3
  27c811c3
Nov 21, 2018
- Merge branch release-2018 into release-2019 · e8c6a9b3
  Paul Bauer authored Nov 21, 2018
  e8c6a9b3
Nov 20, 2018
- Partial revert of "Fix inefficient shell minimization" · e9f6acc2
  Mark Abraham authored Nov 20, 2018
  e9f6acc2
Nov 19, 2018
- fix unused variable warning from gmxapi compilation · de71ffac
  Joe Jordan authored Nov 19, 2018 and M. Eric Irrgang committed Nov 19, 2018
  de71ffac
- Fix inefficient shell minimization · 5749eb1c
  Mark Abraham authored Nov 09, 2018
  5749eb1c
Nov 18, 2018
- Added citation for new analysis functionality. · 5593f4b1
  David van der Spoel authored Nov 18, 2018
  5593f4b1
Nov 16, 2018
- Expand gmxapi testing to include thread-MPI. · 4d42860b
  M. Eric Irrgang authored Nov 16, 2018 and Paul Bauer committed Nov 16, 2018
  4d42860b
- Remove extraneous CMake config. · f40e9517
  M. Eric Irrgang authored Nov 16, 2018
  f40e9517
- grompp now checks tau-p>=2*tau-t with NH+PR · 3078233a
  Berk Hess authored Nov 16, 2018
  3078233a
Nov 15, 2018
- Refine FindSphinx · 8a13b44e
  Paul Bauer authored Nov 15, 2018 and Mark Abraham committed Nov 15, 2018
  8a13b44e
- Note GMX_ENABLE_CCACHE in build system docs. · a6ab6b5d
  M. Eric Irrgang authored Nov 13, 2018 and Mark Abraham committed Nov 15, 2018
  a6ab6b5d
- Fix checkpoint restart of tpr with infinite step count · 61285613
  Mark Abraham authored Nov 15, 2018
  61285613
- Rework GMXAPI tests · 590260fa
  Paul Bauer authored Oct 04, 2018 and Mark Abraham committed Nov 15, 2018
  590260fa
- Relax arbitrary tolerance on rerun test · 225a39a5
  Mark Abraham authored Nov 14, 2018
  225a39a5
Nov 14, 2018
- Fix OpenCL mdrun from installed path · f43126c3
  Mark Abraham authored Nov 05, 2018
  f43126c3
- Added Alan and Jon to List of Contributers · 684471ca
  Alan Gray authored Nov 14, 2018
  684471ca
- More warning suppressions for QMMM code · d14b487f
  Mark Abraham authored Nov 09, 2018 and Paul Bauer committed Nov 14, 2018
  d14b487f
- Note GMXAPI CMake variables and build targets. · 596ce783
  M. Eric Irrgang authored Nov 13, 2018 and Paul Bauer committed Nov 14, 2018
  596ce783
Nov 12, 2018
- Update to prepare for 2018.5 point release · 278af1bc
  Paul Bauer authored Nov 07, 2018
  278af1bc
- Add coolquotes · f370e961
  Joe Jordan authored Nov 12, 2018
  f370e961
- Version 2018.4 · 3fd2d784
  Paul Bauer authored Nov 07, 2018
  View commits for tag v2018.4 v2018.4
  3fd2d784
Nov 11, 2018
- Fixing segfault in parallel MiMiC QM/MM runs · fafc54e1
  Viacheslav authored Nov 09, 2018 and Mark Abraham committed Nov 11, 2018
  fafc54e1
- Fix entropy calculation in gmx anaeig · 1538aaba
  David van der Spoel authored Nov 10, 2018 and Mark Abraham committed Nov 11, 2018
  1538aaba
Nov 09, 2018
- Disabled FPE checking for non-release builds · 03737b0c
  Mark Abraham authored Nov 08, 2018 and Paul Bauer committed Nov 09, 2018
  03737b0c
- Change get_atom_index to allow multiple molecules. · 4dede5be
  David van der Spoel authored Oct 31, 2018 and Mark Abraham committed Nov 09, 2018
  4dede5be
Nov 08, 2018
- Give error when rerun with identical file names · 33fa9d43
  Paul Bauer authored Nov 08, 2018 and Magnus Lundborg committed Nov 08, 2018
  33fa9d43
- Issue fatal error if checkpoint does not suit the .tpr · 4dcb2a1a
  Paul Bauer authored Oct 29, 2018 and Mark Abraham committed Nov 08, 2018
  4dcb2a1a
- Actually fix gmx helix segmentation fault · 93bea6f4
  Paul Bauer authored Oct 31, 2018
  93bea6f4
- Fix bug with DD for dims without PBC · d536de3b
  Berk Hess authored Nov 06, 2018 and Magnus Lundborg committed Nov 08, 2018
  d536de3b
- Pragma warning suppressins for icc+windows · 1d8cc614
  Mark Abraham authored Nov 08, 2018
  1d8cc614
Nov 07, 2018
- Re-enable the armclang post-submit build · 2451137b
  Szilárd Páll authored Nov 05, 2018
  2451137b
- Suppress clang warnings about QMMM code · 319b8db4
  Mark Abraham authored Nov 07, 2018 and Szilárd Páll committed Nov 07, 2018
  319b8db4
- Mark new cmake variables advanced · 421ad7a8
  Paul Bauer authored Nov 06, 2018 and Mark Abraham committed Nov 07, 2018
  421ad7a8
- Eliminate macro that expands to variable in PME GPU · 6b8847e8
  Szilárd Páll authored Nov 01, 2018 and Mark Abraham committed Nov 07, 2018
  6b8847e8
- Ensure minimum exec width of the PME OpenCL kernels · 691f1d0e
  Szilárd Páll authored Oct 31, 2018 and Mark Abraham committed Nov 07, 2018
  691f1d0e
- Add global directory for simulation test inputs · 6fa4958d
  Paul Bauer authored Nov 06, 2018 and Mark Abraham committed Nov 07, 2018
  6fa4958d
Nov 06, 2018
- Fix wrong branch for regressiontests · ec8a8cd8
  Paul Bauer authored Nov 06, 2018 and Mark Abraham committed Nov 06, 2018
  ec8a8cd8
- Prepare for beta3 · c7c36f22
  Paul Bauer authored Nov 06, 2018
  c7c36f22
- GROMACS 2019 second beta release · 807b6c96
  Paul Bauer authored Nov 01, 2018
  View commits for tag v2019-beta2 v2019-beta2
  807b6c96
Nov 05, 2018
- Make PME OpenCL enabled only for AMD devices · 577b4d23
  Mark Abraham authored Nov 05, 2018
  577b4d23