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(parent: 8e298fd) | patch
Added QMMMOptions class for managing mdp and KVT I/O
authorDmitry Morozov <aracsmd@gmail.com>
Fri, 24 Sep 2021 13:09:39 +0000 (13:09 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 24 Sep 2021 13:09:39 +0000 (13:09 +0000)
commit8020f64e99a6f8ea8ad96178ec81867915c5da25
tree6673e0c561799bff0628241317517cbb84bb948ctree | snapshot
parent8e298fdbb1450557d49bbecf02e4d969cf643a0dcommit | diff
Added QMMMOptions class for managing mdp and KVT I/O
13 files changed:
src/gromacs/applied_forces/qmmm/CMakeLists.txt diff | blob | history
src/gromacs/applied_forces/qmmm/qmmminputgenerator.cpp diff | blob | history
src/gromacs/applied_forces/qmmm/qmmmoptions.cpp [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/qmmmoptions.h [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/qmmmtypes.h diff | blob | history
src/gromacs/applied_forces/qmmm/tests/CMakeLists.txt diff | blob | history
src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMOptionsTest_CP2KInputProcessing.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMOptionsTest_CanConvertGroupStringToIndexGroup.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMOptionsTest_DefaultParameters.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMOptionsTest_OutputDefaultValuesWhenActive.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/refdata/QMMMOptionsTest_OutputNoDefaultValuesWhenInactive.xml [new file with mode: 0644] blob
src/gromacs/applied_forces/qmmm/tests/sample_cp2k_input.inp [new file with mode: 0644] blob
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