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(parent: 82f4996) | patch
Regression-test-style Google tests for FEP
authorPascal Merz <pascal.merz@me.com>
Wed, 30 Sep 2020 18:26:04 +0000 (18:26 +0000)
committerPascal Merz <pascal.merz@me.com>
Wed, 30 Sep 2020 18:26:04 +0000 (18:26 +0000)
commit957f3104f8b0fecb1eae6b5c7aa025693bce075a
treeb203065fd0d996fe8990173b94c846fae6d57772tree | snapshot
parent82f499610b792a90802a9ca24439d9deddbd4409commit | diff
Regression-test-style Google tests for FEP

This set of tests check FEP simulations versus previous results
within the Google tests framework.

The systems are hand-picked to cover as many code paths as possible.
The reference results were carefully checked for correctness.
67 files changed:
src/programs/mdrun/tests/CMakeLists.txt diff | blob | history
src/programs/mdrun/tests/freeenergy.cpp [new file with mode: 0644] blob
src/programs/mdrun/tests/moduletest.cpp diff | blob | history
src/programs/mdrun/tests/moduletest.h diff | blob | history
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s.xml [new file with mode: 0644] blob
src/testutils/refdata.h diff | blob | history
src/testutils/simulationdatabase/freeenergy/README.txt [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwintramol/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwintramol/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwintramol/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/ana.itp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/expanded/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/expanded/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/README [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/no-nb-gpu-support [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/posre.itp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative/no-nb-gpu-support [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/relative/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/restraints/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/restraints/no-nb-gpu-support [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/restraints/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/simtemp/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/simtemp/no-nb-gpu-support [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/simtemp/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/transformAtoB/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/transformAtoB/topol.top [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/vdwalone/conf.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/vdwalone/no-nb-gpu-support [new file with mode: 0644] blob
src/testutils/simulationdatabase/freeenergy/vdwalone/topol.top [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff