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Merge pull request #514 from edoapra/elpa-testing

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QA updates
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Edoardo Aprà 2022-01-31 18:45:30 -08:00 • committed by GitHub
commit f8814b699b
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3 changed files with 1475 additions and 1473 deletions
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11
QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
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@ -1,8 +1,9 @@
echo
set int:cando_txs f
start au2-sarc-zora-mp
geometry noautoz units angstrom
geometry
Au 0.00000000 0.00000000 -1.25
Au 0.00000000 0.00000000 1.25
end
@ -104,15 +105,11 @@ Au F
0.3738410000 1.0000000
end
set dft:no_prune T
set dft:job_grid_acc 1d-20
set dft:tol_rho 1d-30
dft
grid lebedev Au 350 10
grid fine
xc b3lyp
maxiter 100
tolerances tight
convergence energy 1d-8
end
driver

2936
QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out
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1
travis/run_qas.sh
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@ -142,6 +142,7 @@ fi
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
if [[ ! -z "$USE_LIBXC" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
fi