cp2k/tests/Fist/regtest-mace/TEST_FILES.toml
xysun a0df33dd6a
Add MACE support interface (#5580)
Co-authored-by: Ole Schütt <ole@schuett.name>
2026-07-20 23:42:41 +02:00

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# Test of MACE using libtorch https://pytorch.org/cppdocs/installing.html
"mace_test.inp" = [{matcher="M011", tol=1.0E-9, ref=-1532.363300232407482}]
#EOF