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Clean up PME rank variables
2019-09-09
Berk Hess
Clean up PME rank variables
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2019-09-09
Berk Hess
Refactor init_domain_decomposition()
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2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
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2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
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2019-09-06
Szilárd Páll
Add gpuupdate and gpucomm OnDemand tokens
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2019-09-06
Berk Hess
Extract getting of DDRankSetup
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2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
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2019-09-05
Mark Abraham
Update mdrun test comparison infrastructure
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2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
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2019-09-05
Christian Blau
Add reference density file option to densityfitting
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2019-09-05
Berk Hess
Split off getting of the DD setup
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2019-09-04
Szilárd Páll
Bump ARM HPC toolchain in post-submit to v19.3
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2019-09-04
Szilárd Páll
Add back a clang-tidy exception
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2019-09-04
Christian Blau
Read mrc file using file name
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2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
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2019-09-04
Magnus Lundborg
Inline functions of calculations of FE interaction...
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2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
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2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
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2019-09-03
M. Eric Irrgang
Python wrapping code for gmxapi mdrun bindings.
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2019-09-03
Pascal Merz
Introduce energy element for modular simulator
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2019-09-03
Mark Abraham
Simplify energy-file comparisons in tests
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2019-09-03
Artem Zhmurov
Add Parrinello-Rahman pressure coupling to CUDA Leap...
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2019-09-02
Berk Hess
Only use fshift when needed
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-30
Christian Blau
LocalAtomSet construction with vectors of gmx::index
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2019-08-30
M. Eric Irrgang
Import base code for Python-driven simulation from...
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2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
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2019-08-30
Christian Blau
Implementing the density fitting force provider
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2019-08-29
Mark Abraham
More quotes
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2019-08-28
Pascal Merz
Introduce signallers for modular integrator
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2019-08-28
Paul Bauer
Fix return value
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2019-08-28
Mark Abraham
Fix integration issues
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2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
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2019-08-28
Paul Bauer
Change tolerance for normal mode tests
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2019-08-28
Szilárd Páll
Add clang-tidy nightly test with SIMD + OpenCL
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2019-08-28
Szilárd Páll
Move nonbonded GPU wait timing into the GPU module
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2019-08-27
Mark Abraham
Add integration tests for exact restarts
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2019-08-27
Christian Blau
Add density fitting parameters
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2019-08-27
Christian Blau
Access to GaussTransform3D data
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2019-08-27
Christian Blau
Add index group option to density fitting
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2019-08-26
Paul Bauer
Remove section checking api level
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2019-08-26
Paul Bauer
Remove installed headers from CMake
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2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
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2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
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2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
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2019-08-26
Christian Blau
Activation of density fitting and move of module notifications
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2019-08-25
Szilárd Páll
clang-tidy 8 fixes for the GPU host code-path
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2019-08-25
Szilárd Páll
Further fixes for clang-tidy clang version 8
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2019-08-23
Paul Bauer
Removes checker for installed files
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2019-08-23
Szilárd Páll
Fix clang-tidy warnings in the OpenCL build
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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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