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alexxy/gromacs.git
2020-06-23
Roland Schulz
Don't print pygments error
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2020-06-23
Pascal Merz
Refactor simulator comparison tests
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-23
Joe Jordan
Remove some headers from install targets
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2020-06-23
Berk Hess
Add virtual site with one constructing atom
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2020-06-23
Kevin Boyd
[WIP] Run regression tests under ASAN
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2020-06-22
Artem Zhmurov
Remove DeviceStream include from GPU traits
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2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-06-19
M. Eric Irrgang
Remove workaround for gcc bug 58265.
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2020-06-18
Pascal Merz
Modular simulator: Separate trajectory element and...
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2020-06-18
Paul Bauer
Fix missing #include <string>
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2020-06-18
Christoph Junghans
cmake: export gmx target
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2020-06-18
Berk Hess
Convert t_forcetable to C++
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2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-06-17
Pascal Merz
Fix style errors in modular simulator propagator
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2020-06-16
M. Eric Irrgang
Improve pytest output handling.
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2020-06-15
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-12
Artem Zhmurov
Replace compile_cpp_as_cuda(...) with CUDA runtime...
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2020-06-11
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-10
Erik Lindahl
Replace automatic rdtscp checks with boolean option
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2020-06-09
Erik Lindahl
Avoid using AUTO settings in CI builds
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2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
Paul Bauer
Extract COM handling from trjconv
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-06-08
Artem Zhmurov
Unify VdW and Electrostatic kernel enumerations in...
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2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
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2020-06-05
Berk Hess
Remove COM from SETTLE
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2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
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2020-06-05
Paul Bauer
Fix failing webpage build
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2020-06-04
Artem Zhmurov
Make a error message less confusing
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2020-06-04
Paul Bauer
Add ability to chose regressiontest commit and branch
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2020-06-04
Artem Zhmurov
Cool quote
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2020-06-03
Berk Hess
Fix missing PBC in SHAKE
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2020-06-03
Erik Lindahl
Remove 'register' storage class in clFFT
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-06-03
Gilles Gouaillardet
nonbonded-benchmark: run combrule=none when the -all...
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2020-06-02
Paul Bauer
Add function to get residue start and end
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2020-06-01
Mark Abraham
Fix atomics configure test
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2020-05-29
Mark Abraham
Make Cygwin build work
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2020-05-29
Paul Bauer
Add test for InteractionList
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2020-05-29
M. Eric Irrgang
Handle arbitrary doxygen versions in Docker image build...
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2020-05-29
Artem Zhmurov
Unify initialization of GPU and CPU SETTLE
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2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
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2020-05-28
M. Eric Irrgang
Docker image builds: simplify doxygen version handling.
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2020-05-28
M. Eric Irrgang
Docker image builds: move doxygen handling to a separat...
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2020-05-26
M. Eric Irrgang
Extend MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
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2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
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2020-05-25
Paul Bauer
Fix awk error in clang-tidy script
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2020-05-25
Artem Zhmurov
Remove dependence on t_mdatoms from GPU version of...
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2020-05-25
Paul Bauer
Fix clang-tidy warnings
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2020-05-24
Paul Bauer
Add conversion from new to legacy symtab
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull struc...
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2020-05-24
Paul Bauer
Avoid parsing of fatalerror.cpp as lint failure
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2020-05-23
Paul Bauer
Modernize convert-tpr
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2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
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2020-05-23
Paul Bauer
Add tests for tool help output writing
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-20
Paul Bauer
Fix compile errors
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-20
M. Eric Irrgang
Make sure images have /usr/bin/python
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2020-05-19
Berk Hess
Refactor print_missing_interactions()
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2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
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2020-05-15
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-14
M. Eric Irrgang
Update docker image build scripts for master branch.
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2020-05-14
M. Eric Irrgang
Make sure CI script can call /bin/env python`
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2020-05-14
M. Eric Irrgang
Minor clean up to buildall.sh
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2020-05-14
M. Eric Irrgang
Allow llvm option already used in buildall.sh script.
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2020-05-14
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
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2020-05-14
Paul Bauer
Avoid CI errors from overloading resources
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2020-05-13
Paul Bauer
Fix check source error parsing
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2020-05-12
M. Eric Irrgang
Refine usage of *job:tags* parameter.
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-12
Paul Bauer
Fix archive build
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2020-05-11
Artem Zhmurov
Remove the duplicating note from the release notes
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2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-05-05
Paul Bauer
Fix copyright
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2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-05-04
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Use test conversion script from source
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2020-05-04
Paul Bauer
Fix incorrect header and linter scripts
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2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpo...
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2020-05-01
Paul Bauer
Prepare for 2020.3
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2020-04-30
Gilles Gouaillardet
cmake: declare (and hence initialize) GMX_USE_SIMD_KERN...
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2020-04-30
Paul Bauer
GROMACS version 2020.2
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2020-04-30
Paul Bauer
Print base commit for source linters
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2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
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