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Code Issues Releases Wiki Activity

Fixed a few tests

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This commit is contained in:
Anthony Scemama 2018-12-28 20:18:34 +01:00
parent 123de0381e
commit c4fa0677e3
3 changed files with 13 additions and 11 deletions
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18
src/ezfio_files/00.create.bats
View File

@ -3,14 +3,15 @@
source $QP_ROOT/tests/bats/common.bats.sh source $QP_ROOT/tests/bats/common.bats.sh
function run { function run {
INPUT=$1 set -x
EZ=${INPUT/.xyz/.ezfio} local INPUT=$1
EZ=${EZ/.zmt/.ezfio} local EZ=${INPUT/.xyz/.ezfio}
MULT=$2 local EZ=${EZ/.zmt/.ezfio}
CHARGE=$3 local MULT=$2
BASIS=$4 local CHARGE=$3
local BASIS=$4
if [[ -n $5 ]] ; then if [[ -n $5 ]] ; then
PSEUDO="-p $5" local PSEUDO="-p $5"
fi fi
cp ${QP_ROOT}/tests/input/$INPUT . cp ${QP_ROOT}/tests/input/$INPUT .
rm -rf $EZ rm -rf $EZ
@ -18,6 +19,7 @@ function run {
$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ $INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp_edit -c $EZ qp_edit -c $EZ
echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
set +x
} }
@ -30,7 +32,7 @@ function run {
} }
@test "qp_create dhno.xyz" { @test "qp_create dhno.xyz" {
run dhno.xyz 2 0 chipman-dzp run dhno.xyz 2 0 "chipman-dzp"
} }
@test "qp_create h3coh.xyz" { @test "qp_create h3coh.xyz" {

4
src/ezfio_files/01.convert.bats
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@ -3,8 +3,8 @@
source $QP_ROOT/tests/bats/common.bats.sh source $QP_ROOT/tests/bats/common.bats.sh
function run { function run {
INPUT=$1 local INPUT=$1
EZ=$2 local EZ=$2
cp ${QP_ROOT}/tests/input/$INPUT . cp ${QP_ROOT}/tests/input/$INPUT .
qp_convert_output_to_ezfio $INPUT -o $EZ qp_convert_output_to_ezfio $INPUT -o $EZ
qp_edit -c $EZ qp_edit -c $EZ

2
src/hartree_fock/20.hf.bats
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@ -24,7 +24,7 @@ function run() {
run h2o.ezfio -0.760270218692179E+02 run h2o.ezfio -0.760270218692179E+02
} }
@test "SCF H2O" { @test "SCF [Cu(NH3)4]2+" {
run cu_nh3_4_2plus.ezfio -1862.97590388214 run cu_nh3_4_2plus.ezfio -1862.97590388214
} }