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Update clang-tidy to clang version 8
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-22
Mark Abraham
Improve clang-analyzer build time
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2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
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2019-08-22
Berk Hess
Fix perturbed bonded bug
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2019-08-21
M. Eric Irrgang
Enable GMXAPI by default.
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2019-08-20
Berk Hess
Merge two dihedral functions
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect _mm_pause()
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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-20
Berk Hess
Make bonded virial computation conditional
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2019-08-19
Szilárd Páll
Switch to ARM HPC toolchain v19.2 in post-submit
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2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
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2019-08-19
Mark Abraham
Modernize t_psdata
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2019-08-19
Szilárd Páll
Work around clang CUDA device code codegen bug
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2019-08-16
Szilárd Páll
Fix sim_util.cpp copyright header
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2019-08-16
Mark Abraham
Update testing matrices and fix warnings
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2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
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2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
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2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
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2019-08-14
Mark Abraham
Fix vv integrators
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2019-08-14
M. Eric Irrgang
Add initial .clang-format file.
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2019-08-13
Mark Abraham
Fix icc 19 codegen issue
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2019-08-12
M. Eric Irrgang
Introduce Context requirement.
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2019-08-12
Mark Abraham
Quiet warning
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2019-08-12
Mark Abraham
Fix ocl_kernel target
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2019-08-12
Pascal Merz
Use new setenv function for energyoutput test
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2019-08-12
M. Eric Irrgang
Separate out some abstract base classes.
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2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
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2019-08-09
Artem Zhmurov
Refactoring of the SETTLE tests
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2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
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2019-08-08
Mark Abraham
Fix estimate of the size of a j list
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2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
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2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMACS...
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2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
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2019-08-08
M. Eric Irrgang
Reenable gtest_main target.
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2019-08-08
Mark Abraham
Stop testing ICC on Windows
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2019-08-08
Artem Zhmurov
Refactor Leap-Frog tests and connect them to CPU version
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2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Pascal Merz
Added Simulator comparison test
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2019-08-05
Mark Abraham
Remove libgromacs_generated contributions from FindCUDA...
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2019-08-02
yongwangCPH
Solve issue with demux.pl
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2019-08-01
Berk Hess
Remove a pointer in t_forcerec
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2019-08-01
Berk Hess
Fix nbnxm GPU memory reservation issue
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2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
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2019-08-01
Mark Abraham
Improve use of object libraries in libgromacs
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
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2019-07-31
Artem Zhmurov
Introduce function that checks if the computations...
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2019-07-31
Szilárd Páll
Fixes for F buffer ops change
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2019-07-31
Berk Hess
Remove need for GROMOS FF in test
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
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2019-07-31
Szilárd Páll
Report when development feature flags are used
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2019-07-31
Szilárd Páll
Move end of step GPU task launches to a function
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2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Add default initialization to interaction_const_t
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2019-07-26
Christian Blau
Fix failing check-source target on python3.6
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2019-07-25
Berk Hess
Split canDetectGpus()
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2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
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2019-07-24
Paul Bauer
Fix doxygen in coordianteio files
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2019-07-24
Paul Bauer
Add outputadapters (3/3)
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2019-07-24
M. Eric Irrgang
Fix gmxapi notebook image and sample_restraint docker...
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2019-07-24
M. Eric Irrgang
Improve gmxapi docker testing environment.
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2019-07-23
M. Eric Irrgang
Don't install sample restraint package by default.
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2019-07-23
Kevin Boyd
Modernize syntax of enable_if and traits to use _t...
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2019-07-09
David van der Spoel
Fixed small bug in gmx anaeig
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2019-07-09
M. Eric Irrgang
Incorporate sample_restraint repository.
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2019-07-09
M. Eric Irrgang
Begin CMake front-end for Python packaging machinery.
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2019-07-08
Szilárd Páll
Eliminate a use of double precision in the GPU bonded...
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2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
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2019-07-05
Mark Abraham
Modernize FindHwloc.cmake
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2019-07-05
M. Eric Irrgang
Python bindings for mdrun.
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2019-07-04
Mark Abraham
Further clang-tidy-7 fix
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2019-07-03
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. II.
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2019-07-03
Kevin Boyd
Updates to math/vec.h
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2019-07-02
Mark Abraham
Clarify wording of release notes
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2019-07-02
Berk Hess
Re-enable affinity diagonostics with MPI
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2019-07-02
Kevin Boyd
Add function for calculating 3x3 matrix determinant
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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-07-01
Pascal Merz
Fix module detection for physical validation
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2019-07-01
Szilárd Páll
Refactor tracking of GPU short-range work/skipping
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2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
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2019-07-01
M. Eric Irrgang
gmxapi Python package documentation infrastructure.
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2019-06-30
Szilárd Páll
Create dedicated subcounter for nonbonded FEP
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2019-06-30
Kevin Boyd
Remove group scheme checks from runner
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2019-06-30
Magnus Lundborg
Cleaning up the GPU bonded kernel
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2019-06-20
Paul Bauer
Use ISerializer for TPR file IO
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2019-06-20
Berk Hess
Template free-energy kernel on soft-core
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2019-06-20
Christian Blau
Add BasicVector scaling, max, min and toIvec
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2019-06-19
Szilárd Páll
Disable PME GPU on Apple OpenCL
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2019-06-19
Berk Hess
Refactor PME atom handling
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2019-06-19
Paul Bauer
Split tpr header reading reading from tpr body
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2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
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2019-06-18
Paul Bauer
Fix gmx dump
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2019-06-18
Mark Abraham
Move code handling mdrun -gpu_id to taskassignment...
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2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
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2019-06-18
Christian Blau
Mrc format header to lattice coordinate transform
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