mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Fixed tests
This commit is contained in:
parent
6d0396a20f
commit
f789e1f2e6
|
@ -24,7 +24,7 @@ function eq() {
|
|||
# | ._ o _|_
|
||||
# _|_ | | | |_
|
||||
#
|
||||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||||
source ${QP_EZFIO}/Bash/ezfio.sh
|
||||
TEST_DIR=${QP_ROOT}/tests/work/
|
||||
|
||||
mkdir -p "${TEST_DIR}"
|
||||
|
|
|
@ -5,7 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||
#=== Convert
|
||||
@test "gamess convert HBO.out" {
|
||||
cp ${QP_ROOT}/tests/input/HBO.out .
|
||||
qp_convert_output_to_ezfio.py HBO.out
|
||||
qp_convert_output_to_ezfio HBO.out
|
||||
qp_edit -c HBO.out.ezfio
|
||||
ezfio set_file HBO.out.ezfio
|
||||
qp_run SCF HBO.out.ezfio
|
||||
|
@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||
|
||||
@test "g09 convert H2O.log" {
|
||||
cp ${QP_ROOT}/tests/input/h2o.log .
|
||||
qp_convert_output_to_ezfio.py h2o.log
|
||||
qp_convert_output_to_ezfio h2o.log
|
||||
qp_edit -c h2o.log.ezfio
|
||||
ezfio set_file h2o.log.ezfio
|
||||
qp_run SCF h2o.log.ezfio
|
||||
|
|
Loading…
Reference in New Issue
Block a user