BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Fri, 29 Oct 2021 14:50:28 +0000 (14:50 +0000)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Fri, 29 Oct 2021 14:50:28 +0000 (14:50 +0000)
commit	f3f4224ea504eef7ba021f0f37fa9d2fc532505f
tree	17391db587b28d21ba0235b6065d16d791052f10	tree \| snapshot
parent	f7883d21c6073ce30fcf7a91c5f8c0cc0a598c74	commit \| diff

Reimplement constant acceleration groups

32 files changed:

docs/reference-manual/algorithms/group-concept.rst		diff \| blob \| history
docs/release-notes/2022/major/bugs-fixed.rst		diff \| blob \| history
docs/release-notes/2022/major/removed-functionality.rst		diff \| blob \| history
docs/user-guide/mdp-options.rst		diff \| blob \| history
src/gromacs/fileio/tpxio.cpp		diff \| blob \| history
src/gromacs/gmxpreprocess/readir.cpp		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml		diff \| blob \| history
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml		diff \| blob \| history
src/gromacs/mdlib/mdatoms.cpp		diff \| blob \| history
src/gromacs/mdlib/tests/leapfrogtestdata.cpp		diff \| blob \| history
src/gromacs/mdlib/update.cpp		diff \| blob \| history
src/gromacs/mdlib/update.h		diff \| blob \| history
src/gromacs/mdrun/md.cpp		diff \| blob \| history
src/gromacs/mdrun/runner.cpp		diff \| blob \| history
src/gromacs/mdrun/shellfc.cpp		diff \| blob \| history
src/gromacs/mdtypes/inputrec.cpp		diff \| blob \| history
src/gromacs/mdtypes/inputrec.h		diff \| blob \| history
src/gromacs/mdtypes/mdatom.h		diff \| blob \| history
src/gromacs/modularsimulator/modularsimulator.cpp		diff \| blob \| history
src/gromacs/taskassignment/decidegpuusage.cpp		diff \| blob \| history
src/gromacs/tools/dump.cpp		diff \| blob \| history
src/gromacs/topology/topology.h		diff \| blob \| history
src/programs/mdrun/tests/CMakeLists.txt		diff \| blob \| history
src/programs/mdrun/tests/constantacceleration.cpp	[new file with mode: 0644]	blob
src/testutils/testmatchers.cpp		diff \| blob \| history

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