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alexxy/gromacs.git
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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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-30
M. Eric Irrgang
Update header sorting.
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2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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2020-04-30
ejjordan
Remove cmake logic that is outdated by requiring cmake...
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Paul Bauer
Print base commit for source linters
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2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
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2020-04-29
Paul Bauer
Use test conversion script from source
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-28
ejjordan
Address review comments
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2020-04-28
ejjordan
Simplify calc_listed signature
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2020-04-28
ejjordan
Fix issues with check-source
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2020-04-28
Roland Schulz
Add clang WA
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2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-27
M. Eric Irrgang
Resolve static analyzer warnings from google tests.
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2020-04-27
M. Eric Irrgang
Avoid temporary strings.
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2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
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2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-27
Paul Bauer
Build python package for documentation builds
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2020-04-27
Paul Bauer
Fix warning for return type
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2020-04-27
Paul Bauer
Fix bug in source verification on Windows
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-25
Paul Bauer
Fix copyright header
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2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
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2020-04-25
Paul Bauer
Use branch point also for format and copyright check
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2020-04-25
M. Eric Irrgang
Note CUDA builds in job names.
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2020-04-24
M. Eric Irrgang
Update bundled pybind.
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2020-04-24
Paul Bauer
Fix parallel testing
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2020-04-24
M. Eric Irrgang
Only set GMX_PYTHON_PACKAGE=ON where needed.
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