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alexxy/gromacs.git
2018-12-18
Berk Hess
Use std::vector in LINCS
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2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Kevin Boyd
Fix memory leak at end of do_md
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2018-12-10
Paul Bauer
Use more const references in topology code
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2018-12-05
David van der...
Added new testing code for normal mode analysis.
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2018-12-04
David van der...
Small update to mdrun tests.
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2018-12-04
Christian Blau
mdspan - extents of multidimensional arrays.
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2018-12-04
David van der...
Removed gmx morph
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2018-12-04
David van der...
Removed gmx dyndom
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2018-12-04
David van der...
Removed gmx anadock
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2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-22
Christian Blau
mdspan - basic infrastructure
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2018-11-21
David van der...
Merge branch 'release-2019'
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
M. Eric Irrgang
Bump gmxapi version number for 2020 development cycle.
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-19
Joe Jordan
fix unused variable warning from gmxapi compilation
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2018-11-19
Mark Abraham
Fix inefficient shell minimization
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2018-11-18
David van der...
Added citation for new analysis functionality.
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-11-16
M. Eric Irrgang
Expand gmxapi testing to include thread-MPI.
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2018-11-16
M. Eric Irrgang
Convert unhelpful assertion to better documentation.
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2018-11-16
M. Eric Irrgang
Remove extraneous CMake config.
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2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau-t with NH+PR
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2018-11-15
Paul Bauer
Refine FindSphinx
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2018-11-15
M. Eric Irrgang
Note GMX_ENABLE_CCACHE in build system docs.
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2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
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2018-11-15
Paul Bauer
Rework GMXAPI tests
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2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
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2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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2018-11-14
Alan Gray
Added Alan and Jon to List of Contributers
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2018-11-14
Mark Abraham
More warning suppressions for QMMM code
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2018-11-14
M. Eric Irrgang
Note GMXAPI CMake variables and build targets.
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2018-11-13
Paul Bauer
Add cool quote
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2018-11-12
Paul Bauer
Update to prepare for 2018.5 point release
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2018-11-12
Joe Jordan
Add coolquotes
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2018-11-12
Paul Bauer
Version 2018.4
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2018-11-11
Kevin Boyd
Add testing utility for in-place modification of input...
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2018-11-11
Viacheslav...
Fixing segfault in parallel MiMiC QM/MM runs
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2018-11-11
David van der...
Fix entropy calculation in gmx anaeig
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2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
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2018-11-09
David van der...
Change get_atom_index to allow multiple molecules.
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2018-11-08
Paul Bauer
Give error when rerun with identical file names
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2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
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2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
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2018-11-08
Berk Hess
Fix bug with DD for dims without PBC
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2018-11-08
Mark Abraham
Pragma warning suppressins for icc+windows
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2018-11-07
Szilárd Páll
Re-enable the armclang post-submit build
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2018-11-07
Mark Abraham
Suppress clang warnings about QMMM code
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2018-11-07
Paul Bauer
Mark new cmake variables advanced
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2018-11-07
Szilárd Páll
Eliminate macro that expands to variable in PME GPU
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2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
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2018-11-07
Paul Bauer
Add global directory for simulation test inputs
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2018-11-06
Paul Bauer
Fix wrong branch for regressiontests
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2018-11-06
Paul Bauer
Prepare for beta3
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2018-11-06
Paul Bauer
GROMACS 2019 second beta release
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2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
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2018-11-05
Mark Abraham
Remove source file with no content
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2018-11-05
Paul Bauer
Fix non ascii characters in manual references
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2018-11-05
Paul Bauer
Make QM/MM code always compile
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2018-11-05
Alexey Shvetsov
Disable -Wno-missing-prototypes
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2018-11-05
Paul Bauer
Give more info when trying to build manual
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2018-11-05
Paul Bauer
Fix formatting issue
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2018-11-02
Mark Abraham
Quiet unused variable warnings
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2018-11-01
Berk Hess
Fix broken update groups
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2018-11-01
Mark Abraham
Stop using hwloc on old ARM slave
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2018-11-01
M. Eric Irrgang
Fully define symbols in restraintpotential.h
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2018-11-01
M. Eric Irrgang
Add missing blame for restraint module files.
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2018-11-01
Mark Abraham
Disable ccache by default
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2018-11-01
Paul Bauer
Properly define Bromine in amber forcefields
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2018-10-31
Berk Hess
Limit auto assignment of bondeds to GPUs
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2018-10-31
Berk Hess
Pin important buffers in CUDA bondeds
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2018-10-31
Jonathan Vincent
Add CUDA bonded kernels
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2018-10-31
Berk Hess
Work around expanded ensemble issues
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2018-10-31
Berk Hess
Fix FP exception in energy reduction
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2018-10-31
Berk Hess
Correct VV integrator nstcalcenergy use
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2018-10-31
Berk Hess
Correct grompp nstexpanded/nstcalcenergy check
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2018-10-31
Paul Bauer
Add equation numbers in reference manual
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2018-10-30
Mark Abraham
Improve ccache implementation
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2018-10-30
Paul Bauer
Change Table of contents depth
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2018-10-30
Mark Abraham
Rename to GMX_OPENCL_NB_CLUSTER_SIZE
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2018-10-30
Mark Abraham
Updates to docs for OpenCL support
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2018-10-29
Kevin Boyd
Add constructor for t_corr in gmx_msd
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2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-26
Paul Bauer
Fix link formatting in developer manual
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2018-10-26
Berk Hess
Add missing mass term to deltaH
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2018-10-26
Paul Bauer
Update user documentation overview
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-25
Paul Bauer
Change doc build without image conversion
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2018-10-24
Paul Bauer
Update QM gaussian interface
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2018-10-24
Paul Bauer
Fix MPI w/o MPI_IN_PLACE
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2018-10-23
Berk Hess
Add missing constraint term to deltaH
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2018-10-23
Joe Jordan
Properly attribute work and use correct dates for binar...
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2018-10-22
Paul Bauer
Prepare master for 2020
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2018-10-22
Paul Bauer
Prepare for beta 2
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2018-10-22
Mark Abraham
Fix clang CUDA warnings
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2018-10-22
Paul Bauer
GROMACS 2019 first beta release
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2018-10-21
Berk Hess
Fix mdrun start/end time print
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