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Adjust tests
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@ -132,28 +132,28 @@ function run_stoch() {
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@test "ClF" { # 16.8864s
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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run -559.169748890031 1.e-3 100000
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run -559.169748890031 1.5e-3 100000
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}
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@test "SO2" { # 17.5645s
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738713298 3.e-4 100000
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run -41.5746738713298 1.5e-3 100000
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}
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@test "C2H2" { # 17.6827s
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.3685464085969 1.e-3 100000
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run -12.3685464085969 2.e-3 100000
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}
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@test "N2" { # 18.0198s
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.287917088107 1.e-3 100000
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run -109.287917088107 1.5e-3 100000
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}
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@test "N2H4" { # 18.5006s
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@ -167,7 +167,7 @@ function run_stoch() {
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[[ -n $TRAVIS ]] && skip
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qp set_file co2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run -187.970184372047 1.e-3 100000
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run -187.970184372047 1.5e-3 100000
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}
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