mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
34 lines
719 B
Bash
34 lines
719 B
Bash
#!/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
|
|
}
|
|
|
|
@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]"
|
|
}
|