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alexxy/gromacs.git
2019-08-15
Alan Gray
PME reduction for CUDA F buffer operations
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2019-08-15
Mark Abraham
Remove run-time check from calc_shifts
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2019-08-15
Christian Blau
Move densityfitting options and output into seperate...
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2019-08-15
Berk Hess
Template bonded interactions on kernel flavor
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2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
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2019-08-14
M. Eric Irrgang
Fix logic error in python_packaging/src/CMakeLists.txt
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2019-08-14
M. Eric Irrgang
Minor optimization to `pip install` in gmxapi CI build.
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2019-08-14
Christian Blau
Internal parameter storage for IMDModules
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2019-08-14
Artem Zhmurov
BugFix: Zeroing the padded area of coordinates vectors...
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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
Artem Zhmurov
Make use of reference data in integrator tests
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2019-08-13
Artem Zhmurov
Make use of reference data in SETTLE tests
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2019-08-13
M. Eric Irrgang
Improve sample_restraint project integration.
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2019-08-13
M. Eric Irrgang
Don't install googletest.
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2019-08-13
M. Eric Irrgang
Map gmxapi C++ exceptions to Python exceptions.
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2019-08-13
Mark Abraham
Remove workaround for buggy cmake
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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
Szilárd Páll
Fix hwloc find package naming and quietness issues
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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
Berk Hess
Move bonded function table into bonded.cpp
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2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
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2019-08-09
Paul Bauer
Add conversion from legacy to modern matrix type
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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 GROMAC...
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2019-08-08
Mark Abraham
Initialize gmx_ekindata_t and t_vcm properly
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2019-08-08
M. Eric Irrgang
Let base GROMACS docker image be a little more useful.
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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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2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
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2019-08-07
M. Eric Irrgang
Use gmock and gtest targets from googletest-release...
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2019-08-06
Artem Zhmurov
Fix for cmake lists in mdlib tests
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2019-08-06
M. Eric Irrgang
Separate out OperationDetailsBase.
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2019-08-06
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of Leap...
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2019-08-06
M. Eric Irrgang
Convert test infrastructure targets to static library...
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2019-08-06
Berk Hess
Add ForceWithShiftForces class
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2019-08-06
Berk Hess
Fix latex formula in reference manual
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2019-08-06
M. Eric Irrgang
Resolve a compiler warning for the gmxapi Python package.
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2019-08-06
M. Eric Irrgang
Add libgromacs dependency to gpu_utilstest_cuda target.
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2019-08-05
Pascal Merz
Add trivial const qualifier to energy output
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2019-08-05
Pascal Merz
Add const getter to MDAtoms
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2019-08-05
Mark Abraham
Add quote
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Berk Hess
Make box const in do_force()
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2019-08-05
Pascal Merz
Added Simulator comparison test
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2019-08-05
Paul Bauer
Add replacements for pbc enumerations
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2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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2019-08-05
Paul Bauer
Add free function to convert matrix type
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2019-08-05
Berk Hess
Change ForceOutputs to a class
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2019-08-05
Mark Abraham
Remove libgromacs_generated contributions from FindCUDA...
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2019-08-05
M. Eric Irrgang
Separate out OperationDirector.
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2019-08-03
Berk Hess
Remove semicolon from GPU TERM macros
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2019-08-02
M. Eric Irrgang
Rearchitect gmxapi.operation
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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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2019-08-01
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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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-31
Artem Zhmurov
Change the file structure in constraints tests
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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
Store wcycle pointer in nonbonded_verlet_t
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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
Berk Hess
Use invsqrt and cbrt in free energy kernel
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2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
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2019-07-29
Berk Hess
Remove LJ Ewald correction tables
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
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2019-07-28
Berk Hess
Removed generalized reaction-field
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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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2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
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2019-07-26
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of SETTLE
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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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2019-07-25
Kevin Boyd
Add transpose operation to Matrix3x3
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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
Christian Blau
Fix HTML source documenation error caused by GaussTrans...
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2019-07-24
M. Eric Irrgang
Remove one of the examples from sample_restraint.
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