biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Changed some variables from SCReal to real in FE kernel.
2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
Implementing the density fitting force provider
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Introduce signallers for modular integrator
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix integration issues
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change tolerance for normal mode tests
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clang-tidy nightly test with SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Move nonbonded GPU wait timing into the GPU module
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add integration tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add density fitting parameters
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Access to GaussTransform3D data
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add index group option to density fitting
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove section checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove installed headers from CMake
commit
|
commitdiff
|
tree
2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
commit
|
commitdiff
|
tree
2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
commit
|
commitdiff
|
tree
2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
commit
|
commitdiff
|
tree
2019-08-26
Christian Blau
Activation of density fitting and move of module notifications
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
clang-tidy 8 fixes for the GPU host code-path
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
Further fixes for clang-tidy clang version 8
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes checker for installed files
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Páll
Fix clang-tidy warnings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge branch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve clang-analyzer build time
commit
|
commitdiff
|
tree
2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
commit
|
commitdiff
|
tree
2019-08-22
Berk Hess
Fix perturbed bonded bug
commit
|
commitdiff
|
tree
2019-08-21
M. Eric Irrgang
Enable GMXAPI by default.
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Merge two dihedral functions
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect _mm_pause()
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Make bonded virial computation conditional
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Switch to ARM HPC toolchain v19.2 in post-submit
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_psdata
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Work around clang CUDA device code codegen bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd Páll
Fix sim_util.cpp copyright header
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update testing matrices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-14
M. Eric Irrgang
Add initial .clang-format file.
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M. Eric Irrgang
Introduce Context requirement.
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-12
Pascal Merz
Use new setenv function for energyoutput test
commit
|
commitdiff
|
tree
2019-08-12
M. Eric Irrgang
Separate out some abstract base classes.
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Refactoring of the SETTLE tests
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of the size of a j list
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMACS...
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Reenable gtest_main target.
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop testing ICC on Windows
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
Refactor Leap-Frog tests and connect them to CPU version
commit
|
commitdiff
|
tree
2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Added Simulator comparison test
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgromacs_generated contributions from FindCUDA...
commit
|
commitdiff
|
tree
2019-08-02
yongwangCPH
Solve issue with demux.pl
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Remove a pointer in t_forcerec
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Fix nbnxm GPU memory reservation issue
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Manage compiler flags and some include options per...
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Improve use of object libraries in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmurov
Introduce function that checks if the computations...
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Fixes for F buffer ops change
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove need for GROMOS FF in test
commit
|
commitdiff
|
tree
2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Report when development feature flags are used
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move end of step GPU task launches to a function
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
Convert Ewald correction tables to C++
commit
|
commitdiff
|
tree
2019-07-26
Berk Hess
Add default initialization to interaction_const_t
commit
|
commitdiff
|
tree
2019-07-26
Christian Blau
Fix failing check-source target on python3.6
commit
|
commitdiff
|
tree
2019-07-25
Berk Hess
Split canDetectGpus()
commit
|
commitdiff
|
tree
2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix doxygen in coordianteio files
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Add outputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-24
M. Eric Irrgang
Fix gmxapi notebook image and sample_restraint docker...
commit
|
commitdiff
|
tree
2019-07-24
M. Eric Irrgang
Improve gmxapi docker testing environment.
commit
|
commitdiff
|
tree
2019-07-23
M. Eric Irrgang
Don't install sample restraint package by default.
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
Modernize syntax of enable_if and traits to use _t...
commit
|
commitdiff
|
tree
2019-07-09
David van der Spoel
Fixed small bug in gmx anaeig
commit
|
commitdiff
|
tree
2019-07-09
M. Eric Irrgang
Incorporate sample_restraint repository.
commit
|
commitdiff
|
tree
2019-07-09
M. Eric Irrgang
Begin CMake front-end for Python packaging machinery.
commit
|
commitdiff
|
tree
2019-07-08
Szilárd Páll
Eliminate a use of double precision in the GPU bonded...
commit
|
commitdiff
|
tree
2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Modernize FindHwloc.cmake
commit
|
commitdiff
|
tree
2019-07-05
M. Eric Irrgang
Python bindings for mdrun.
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Further clang-tidy-7 fix
commit
|
commitdiff
|
tree
next