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qp2/src/ezfio_files/01.convert.bats

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2019-01-25 11:39:31 +01:00
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run {
local INPUT=$1
local EZ=$2
cp ${QP_ROOT}/tests/input/$INPUT .
qp convert_output_to_ezfio $INPUT -o $EZ
qp set_file $EZ
qp edit --check
qp set scf_utils thresh_scf 1.e-12
}
@test "HBO GAMESS" { # 1.14107s
run hbo.gms.out hbo.ezfio
}
@test "H2O G09" { # 1.19319s
run h2o.log h2o.ezfio
}
@test "[Cu(NH3)4]2+ GAMESS" { # 1.38541s
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
qp set scf_utils thresh_scf 1.e-10
}
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@test "O2 CAS GAMESS" { # 1.38541s
run o2_cas.gms.out o2_cas.gms.ezfio
qp set scf_utils thresh_scf 1.e-10
qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
}