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Second beta release of GROMACS 2020
2019-11-01
Paul Bauer
Second beta release of GROMACS 2020
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2019-11-01
Christian Blau
Fix cross-correlation calculation instability
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2019-11-01
Szilárd Páll
Rename reference checksum generating target
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2019-11-01
Szilárd Páll
Use "-" in checksum-related version suffix
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2019-11-01
Szilárd Páll
Improve workload data structures' docs
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2019-11-01
Alan Gray
Remove energy step dependence on GPU force buffer ops
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-11-01
M. Eric Irrgang
Normalize sample_restraint target names.
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2019-11-01
Paul Bauer
Prepare for 2020 beta 2
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2019-11-01
Paul Bauer
Add validation of tarball builds
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2019-10-31
M. Eric Irrgang
Allow validation of the generated CMake toolchain file.
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2019-10-31
Paul Bauer
Use type of explicit size in inmemoryserializer
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-29
Berk Hess
Add mdrun GPU update documentation
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-29
Alan Gray
Explicitly destroy PME-PP GPU communication object
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2019-10-28
M. Eric Irrgang
Update bundled pybind.
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2019-10-27
M. Eric Irrgang
Fix CMake message typo.
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-16
Szilárd Páll
Make the wait on nonbonded GPU results conditional
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2019-10-15
M. Eric Irrgang
Add generic check for gmxapi support library to Python...
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2019-10-09
Berk Hess
Increase spc minimization test tolerance
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2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
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2019-10-02
Paul Bauer
Fix failures in clang-8 nightly build
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2019-10-02
Paul Bauer
Prepare for 2019.5
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2019-10-02
Paul Bauer
GROMACS version 2019.4
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-09-27
Berk Hess
Fix location of angle in vsite figure
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2019-09-27
Mark Abraham
Add tests for editconf file conversion with indexing
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2019-09-26
Paul Bauer
Revert "Remove update flag again"
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2019-09-25
Paul Bauer
GROMACS 2020 first beta release
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2019-09-25
Mark Abraham
Fix log file flag output
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2019-09-24
Magnus Lundborg
Add .part0001. to files from the first run with -noappend.
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-23
Christian Blau
Amendments to density fitting manual section
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2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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2019-09-15
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Christian Blau
Manual entry for density guided simulations
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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2019-09-11
Paul Bauer
Disable false positive warning in ICC and MSVC
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2019-09-10
Magnus Lundborg
More templating of gmx_nb_free_energy_kernel()
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2019-09-10
Szilárd Páll
Eliminate raw force flags in do_force_lowlevel()
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2019-09-10
Mark Abraham
Use more RAII semantics with t_commrec
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2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
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2019-09-09
Christian Blau
Adding every N-steps option to densityfitting
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
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2019-08-30
Christian Blau
Constructing local atom sets for density fitting
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2019-08-30
Mark Abraham
Fix build matrices
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2019-08-29
Erik Lindahl
Some quotes I bumped into last week
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2019-08-28
Paul Bauer
Have selections available for mdrun only
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2019-08-28
Mark Abraham
Improved usability of grompp by rejecting more invalid...
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2019-08-26
Mark Abraham
Make FEP rerun tests cover the intended lambda space
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2019-08-26
Mark Abraham
Fix pairlist bug
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2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
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2019-08-22
Mark Abraham
Fix release matrix
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2019-08-06
M. Eric Irrgang
Convert test infrastructure targets to static library...
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2019-08-06
M. Eric Irrgang
Add libgromacs dependency to gpu_utilstest_cuda target.
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2019-08-06
Mark Abraham
Fix for MSVC+CUDA
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2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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2019-08-02
Pascal Merz
Introduce Simulator base class
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2019-08-02
M. Eric Irrgang
Reduce conflicts with external googletest files.
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2019-07-23
Mark Abraham
Update developer guide
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2019-07-11
Mark Abraham
Fix pre-submit build matrix and description
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2019-07-11
Kevin Boyd
Use const views in matrix determinant calculation
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2019-07-11
Kevin Boyd
Add trace functionality to 3x3 matrices
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2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-07-11
Kevin Boyd
Clean up gmx solvate
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2019-07-10
Kevin Boyd
Add implicit conversion of mdspan-containing types...
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2019-07-10
M. Eric Irrgang
gmxapi Python package documentation layout.
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2019-07-09
Paul Bauer
Fix link to acpype repository
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2019-07-09
Paul Bauer
Fix postsubmit
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2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
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2019-07-08
Mark Abraham
Fix hwloc and sphinx detection
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2019-07-08
Mark Abraham
Test specific hwloc versions
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2019-07-05
Mark Abraham
Improve tests of index block construction
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