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https://github.com/LCPQ/quantum_package
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Renamed test in tests
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@ -22,7 +22,7 @@ function eq() {
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#: "${QP_ROOT?Please source your quantum_package.rc}"
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source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
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TEST_DIR=${QP_ROOT}/test/work/
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TEST_DIR=${QP_ROOT}/tests/work/
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mkdir -p "${TEST_DIR}"
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@ -34,7 +34,7 @@ function debug() {
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}
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function run_init() {
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cp "${QP_ROOT}/test/input/$1" .
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cp "${QP_ROOT}/tests/input/$1" .
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qp_create_ezfio_from_xyz $1 -o $3 $2
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qp_edit -c $3
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}
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@ -148,7 +148,7 @@ function run_FCI() {
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@test "gamess convert HBO.out" {
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cp ${QP_ROOT}/test/input/HBO.out .
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cp ${QP_ROOT}/tests/input/HBO.out .
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qp_convert_output_to_ezfio.py HBO.out
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ezfio set_file HBO.out.ezfio
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qp_run SCF HBO.out.ezfio
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@ -158,7 +158,7 @@ function run_FCI() {
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}
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@test "g09 convert H2O.log" {
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cp ${QP_ROOT}/test/input/h2o.log .
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cp ${QP_ROOT}/tests/input/h2o.log .
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qp_convert_output_to_ezfio.py h2o.log
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ezfio set_file h2o.log.ezfio
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qp_run SCF h2o.log.ezfio
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