Make use of reference data in SETTLE tests
commit7bd1c817397d30ed92191432560660c424d741b7
authorArtem Zhmurov <zhmurov@gmail.com>
Tue, 30 Jul 2019 08:29:00 +0000 (30 10:29 +0200)
committerChristian Blau <cblau@gwdg.de>
Tue, 13 Aug 2019 14:13:08 +0000 (13 16:13 +0200)
tree33b205affdaaa2d34c1225fce163b8f699828698
parent298f47984b3d26c6cdcf725d8848539dc2fdc1ca
Make use of reference data in SETTLE tests

As a temporary measure, the CPU and GPU versions of SETTLE
were tested agains each other. Making use of the reference
data framework allows to test them against precomputed values.
Now, the final positions, velocities and virial are properly
tested in CPU and, if available, in GPU versions.

Refs. #2886, #2888.

Change-Id: I8e54e1a741263b8bf9774a21141c527f58130fa9
14 files changed:
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_0.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_1.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_10.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_11.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_12.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_2.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_3.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_4.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_5.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_6.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_7.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_8.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/refdata/WithParameters_SettleTest_SatisfiesConstraints_9.xml [new file with mode: 0644]
src/gromacs/mdlib/tests/settle.cpp