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alexxy/gromacs.git
2021-02-11
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 3
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2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-11
Andrey Alekseenko
Safer handling of empty cells in Grid::sortColumnsCpuGe...
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2021-02-11
Artem Zhmurov
Fix MPI build
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2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
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2021-02-11
Paul Bauer
Prepare changes to docker images for python packages
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 4
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 1
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2021-02-09
Pascal Merz
Re-fix md-vv Trotter kinetic energy and temperature
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2021-02-09
Andrey Alekseenko
SYCL compilation and code compatibility changes
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2021-02-09
Andrey Alekseenko
Fix SYCL clearDeviceBufferAsync<float3>
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2021-02-09
Artem Zhmurov
Name streams after locality
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2021-02-09
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 2
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-09
Andrey Alekseenko
dispatchTemplatedFunction: dispatch by bool
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2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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2021-02-08
Paul Bauer
Fix clang-tidy-11 for trajectoryanalysis
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2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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2021-02-08
Artem Zhmurov
Parametrize constraints test over the test systems
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2021-02-07
Szilárd Páll
Fix clang-tidy 11 warning in nbnxm ocl kernels
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2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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2021-02-06
Mark Abraham
Add style code for function static variables
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2021-02-05
Paul Bauer
Clean up domdec again after clang-tidy-11 fixes
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2021-02-05
Paul Bauer
Clang-tidy-11 fixes for utility
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2021-02-05
Paul Bauer
Fix clang-tidy-11 for domdec and utility
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2021-02-05
Joe Jordan
Use raw strings instead of format in docker build script
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2021-02-05
Mark Abraham
Remove VMX SIMD
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2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
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2021-02-04
Paul Bauer
Remove no longer needed macro define
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2021-02-04
Artem Zhmurov
Make LJ combination rule enum into an enum class
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2021-02-04
Mark Abraham
Ensure no UB in writing forces
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2021-02-03
Paul Bauer
Update llvm docker build
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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Paul Bauer
Fix issues found by static analyzer
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Andrey Alekseenko
Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
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2021-02-02
Artem Zhmurov
Use make_unique instead of reset when private implement...
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-01
Mark Abraham
Remove x86 MIC support
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2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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2021-02-01
Paul Bauer
Fix clang-tidy
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2021-01-31
Mark Abraham
Require MPI 2.0
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2021-01-29
Artem Zhmurov
Rmove dependency on Constraints object from compute_glo...
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2021-01-29
Hubert Santuz
Allow MdModules to access the topology during simulatio...
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2021-01-29
Roland Schulz
Use cxx mpi
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2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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2021-01-29
Dmitry Morozov
Added functionality that allows MdModules to disable...
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-29
Paul Bauer
Prepare for first 2021 patch release
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2021-01-28
Alan Gray
Move initiation of local CPU force H2D transfer to...
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2021-01-28
Paul Bauer
GROMACS 2021 release
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2021-01-28
Paul Bauer
Fix NB-LIB copyright
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2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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2021-01-28
kanduri
Fix failing listed-forces test
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
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2021-01-26
Paul Bauer
Add new sample script for listed forces
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2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
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2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
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2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
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2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib liste...
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2021-01-25
Berk Hess
MTS release note
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2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
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2021-01-24
M. Eric Irrgang
Finalize gmxapi Python package version 0.2.
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2021-01-22
Szilárd Páll
Disable CUDA textures also on NVIDIA Ampere A100
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2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the numbe...
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2021-01-21
Szilárd Páll
Minor naming fix in OpenCL nbnxm kernels
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2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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2021-01-20
Paul Bauer
Use correct python interpreter cmake check
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2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
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2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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2021-01-20
Paul Bauer
Fix checksumming code
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2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
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2021-01-19
Berk Hess
Change default MTS force group selection
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2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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2021-01-11
Mark Abraham
Remove mdrun-only build configuration
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2021-01-11
Pascal Merz
Fix copyright year
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2021-01-08
Pascal Merz
Make inputrec const everywhere in modular simulator
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2021-01-08
Gilles Gouaillardet
ARM_SVE: misc fixes
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2021-01-07
Pascal Merz
Fix periodic actions test
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2021-01-07
Paul Bauer
Add new GROMACS logo
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