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(parent: f05ed67) | patch
Add end-to-end tests of energy minimization
authorMark Abraham <mark.j.abraham@gmail.com>
Tue, 4 Sep 2018 19:08:11 +0000 (21:08 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 3 Oct 2018 16:36:26 +0000 (18:36 +0200)
commit3d4b88bd7356d8eef1c2a3386830ba31e0fb6caa
tree08ddb7557f69f34e71cbe173bed88b5edcd61fb1tree | snapshot
parentf05ed67bfcbcc242d856f0ebf7c31f743a9acd70commit | diff
Add end-to-end tests of energy minimization

Reformed CMakeLists.txt so that we have fewer issues running into
timeouts for each test run from ctest. This means the energy
minimization tests are reasonble to run in OpenCL configurations.

Added some convenience overloads of test infrastructure.

Change-Id: I3b21afb30a3367963d9921950f0dac17a66f15d1
28 files changed:
src/gromacs/mdrun/minimize.cpp diff | blob | history
src/programs/mdrun/tests/CMakeLists.txt diff | blob | history
src/programs/mdrun/tests/energycomparison.cpp diff | blob | history
src/programs/mdrun/tests/energycomparison.h diff | blob | history
src/programs/mdrun/tests/glycine_no_constraints_vacuo.gro [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_no_constraints_vacuo.ndx [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_no_constraints_vacuo.top [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_vacuo.gro [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_vacuo.itp [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_vacuo.ndx [new file with mode: 0644] blob
src/programs/mdrun/tests/glycine_vacuo.top [new file with mode: 0644] blob
src/programs/mdrun/tests/minimize.cpp [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/simulationdatabase.cpp diff | blob | history
src/programs/mdrun/tests/simulationdatabase.h diff | blob | history
src/testutils/refdata.cpp diff | blob | history
src/testutils/refdata.h diff | blob | history
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