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(parent: c6a5224) | patch
End to end test for density fitting
authorChristian Blau <cblau@gwdg.de>
Wed, 11 Sep 2019 06:49:48 +0000 (08:49 +0200)
committerChristian Blau <cblau@gwdg.de>
Wed, 11 Sep 2019 10:17:49 +0000 (12:17 +0200)
commit6857a910653f9916fbb6085dd428a86645eb7138
tree701442b441140acc17e6f4ee1ff9d20b720364adtree | snapshot
parentc6a5224c9c19f30f20fb692b7fc6a4c6fe46976fcommit | diff
End to end test for density fitting

Implement an end to end test for the density fitting module.

refs #2282

Change-Id: Ic94013cae6820ccf6fa7415887b280daff25d83c
src/programs/mdrun/tests/CMakeLists.txt diff | blob | history
src/programs/mdrun/tests/densityfittingmodule.cpp [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.xml [new file with mode: 0644] blob
src/programs/mdrun/tests/refdata/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.xml [new file with mode: 0644] blob
src/testutils/simulationdatabase/argon12.ndx diff | blob | history
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