mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
Added many test files
This commit is contained in:
parent
55eb3a8301
commit
3974f18dcd
@ -39,7 +39,7 @@ try:
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from docopt import docopt
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from docopt import docopt
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from module_handler import ModuleHandler, get_dict_child
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from module_handler import ModuleHandler, get_dict_child
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from module_handler import get_l_module_descendant
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from module_handler import get_l_module_descendant
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from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT
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from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT, QP_DATA
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except ImportError:
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except ImportError:
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print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
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print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
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print "(`source ${QP_ROOT}/quantum_package.rc`)"
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print "(`source ${QP_ROOT}/quantum_package.rc`)"
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@ -73,6 +73,11 @@ def save_new_module(path, l_child):
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with open(os.path.join(path, "README.rst"), "w") as f:
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with open(os.path.join(path, "README.rst"), "w") as f:
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f.write(header + "\n")
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f.write(header + "\n")
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with open(os.path.join(path, ".gitignore"), "w") as f:
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with open(os.path.join(QP_DATA, "module_gitignore"), "r") as g:
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data = g.read()
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f.write(data)
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with open(os.path.join(path, "%s.irp.f"%(module_name) ), "w") as f:
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with open(os.path.join(path, "%s.irp.f"%(module_name) ), "w") as f:
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f.write("program {0}".format(module_name) )
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f.write("program {0}".format(module_name) )
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f.write("""
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f.write("""
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@ -10,8 +10,9 @@ except:
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print "source quantum_package.rc"
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print "source quantum_package.rc"
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sys.exit(1)
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sys.exit(1)
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else:
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else:
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QP_EZFIO = os.environ["QP_EZFIO"]
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QP_SRC = os.path.join(QP_ROOT, "src")
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QP_SRC = os.path.join(QP_ROOT, "src")
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QP_PLUGINS = os.path.join(QP_ROOT, "plugins")
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QP_PLUGINS = os.path.join(QP_ROOT, "plugins")
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QP_EZFIO = os.environ["QP_EZFIO"]
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QP_OCAML = os.path.join(QP_ROOT, "ocaml")
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QP_OCAML = os.path.join(QP_ROOT, "ocaml")
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QP_TESTS = os.path.join(QP_ROOT, "tests")
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QP_TESTS = os.path.join(QP_ROOT, "tests")
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QP_DATA = os.path.join(QP_ROOT, "data")
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108
src/ezfio_files/00.create.bats
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108
src/ezfio_files/00.create.bats
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@ -0,0 +1,108 @@
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run {
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INPUT=$1
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EZ=${INPUT/.xyz/.ezfio}
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MULT=$2
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CHARGE=$3
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BASIS=$4
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if [[ -n $5 ]] ; then
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PSEUDO="-p $5"
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fi
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cp ${QP_ROOT}/tests/input/$INPUT .
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rm -rf $EZ
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qp_create_ezfio_from_xyz $INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
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qp_edit -c $EZ
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}
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@test "qp_create c2h2.xyz" {
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run c2h2.xyz 1 0 vdz-bfd bfd
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}
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@test "qp_create clo.xyz" {
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run clo.xyz 2 0 cc-pvdz
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}
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@test "qp_create dhno.xyz" {
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run dhno.xyz 2 0 chipman-dzp
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}
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@test "qp_create h3coh.xyz" {
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run h3coh.xyz 1 0 6-31g
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}
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@test "qp_create hcn.xyz" {
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run hcn.xyz 1 0 aug-cc-pvdz
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}
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@test "qp_create n2.xyz" {
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run n2.xyz 1 0 cc-pvtz
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}
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@test "qp_create sih2_3b1.xyz" {
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run sih2_3b1.xyz 1 0 6-31g
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}
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@test "qp_create so.xyz" {
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run so.xyz 3 0 vdz-bfd bfd
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}
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@test "qp_create ch4.xyz" {
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run ch4.xyz 1 0 aug-cc-pvtz
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}
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@test "qp_create co2.xyz" {
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run co2.xyz 1 0 cc-pvdz
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}
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@test "qp_create f2.xyz" {
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run f2.xyz 1 0 "Def2-TZVP"
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}
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@test "qp_create h2o.xyz" {
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run h2o.xyz 1 0 cc-pvdz
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}
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@test "qp_create hco.xyz" {
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run hco.xyz 2 0 "Ahlrichs VDZ"
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}
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@test "qp_create nh3.xyz" {
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run nh3.xyz 1 0 cc-pvdz
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}
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@test "qp_create sih3.xyz" {
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run sih3.xyz 2 0 vdz-bfd bfd
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}
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@test "qp_create clf.xyz" {
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run clf.xyz 1 0 cc-pvdz
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}
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@test "qp_create h2o2.xyz" {
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run h2o2.xyz 1 0 cc-pvdz
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}
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@test "qp_create h2s.xyz" {
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run h2s.xyz 1 0 cc-pvdz
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}
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@test "qp_create hbo.xyz" {
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run hbo.xyz 1 0 cc-pvtz
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}
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@test "qp_create n2h4.xyz" {
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run n2h4.xyz 1 0 cc-pvdz
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}
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@test "qp_create oh.xyz" {
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run oh.xyz 2 0 "Roos Augmented Double Zeta ANO"
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}
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@test "qp_create so2.xyz" {
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run so2.xyz 1 0 vtz-bfd bfd
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}
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24
src/ezfio_files/01.convert.bats
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24
src/ezfio_files/01.convert.bats
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run {
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INPUT=$1
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EZ=${INPUT}.ezfio
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cp ${QP_ROOT}/tests/input/$INPUT .
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qp_convert_output_to_ezfio $INPUT
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qp_edit -c $EZ
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}
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#=== Convert
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@test "gamess convert hbo.gms.out" {
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run hbo.gms.out
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}
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@test "g09 convert h2o.log" {
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run h2o.log
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}
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@test "gamess convert cu_nh3_4_2plus.gms.out" {
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run cu_nh3_4_2plus.gms.out
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}
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@ -1,27 +0,0 @@
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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#=== Convert
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@test "gamess convert HBO.out" {
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cp ${QP_ROOT}/tests/input/HBO.out .
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qp_convert_output_to_ezfio HBO.out
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qp_edit -c HBO.out.ezfio
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ezfio set_file HBO.out.ezfio
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qp_run scf HBO.out.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -100.0185822590964 1.e-10
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}
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@test "g09 convert H2O.log" {
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cp ${QP_ROOT}/tests/input/h2o.log .
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qp_convert_output_to_ezfio h2o.log
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qp_edit -c h2o.log.ezfio
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ezfio set_file h2o.log.ezfio
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qp_run scf h2o.log.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -76.0270218704265 1E-10
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}
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6
tests/input/c2h2.xyz
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6
tests/input/c2h2.xyz
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4
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C2H2 Geo: Experiment Mult: 1 symmetry: 14
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C 0.0 0.0 0.6013
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C 0.0 0.0 -0.6013
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H 0.0 0.0 1.6644
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H 0.0 0.0 -1.6644
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7
tests/input/ch4.xyz
Normal file
7
tests/input/ch4.xyz
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@ -0,0 +1,7 @@
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5
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CH4 Geo: Experiment Mult: 1 symmetry: 10
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C 0.0 0.0 0.0
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H 0.6276 0.6276 0.6276
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H 0.6276 -0.6276 -0.6276
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H -0.6276 0.6276 -0.6276
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H -0.6276 -0.6276 0.6276
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4
tests/input/clf.xyz
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4
tests/input/clf.xyz
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2
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ClF Geo: Experiment Mult: 1 symmetry: 26
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Cl 0.0 0.0 1.6283
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F 0.0 0.0 0.0
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4
tests/input/clo.xyz
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4
tests/input/clo.xyz
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2
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ClO Geo: Experiment Mult: 2 symmetry: 25
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Cl 0.0 0.0 1.5696
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O 0.0 0.0 0.0
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5
tests/input/co2.xyz
Normal file
5
tests/input/co2.xyz
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3
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CO2 Geo: Experiment Mult: 1 symmetry: 22
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C 0.0 0.0 0.0
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O 0.0 0.0 1.1621
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O 0.0 0.0 -1.1621
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4
tests/input/f2.xyz
Normal file
4
tests/input/f2.xyz
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2
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F2 Geo: Experiment Mult: 1 symmetry: 18
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F 0.0 0.0 0.0
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F 0.0 0.0 1.4119
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6
tests/input/h2o2.xyz
Normal file
6
tests/input/h2o2.xyz
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4
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H2O2 Geo: Experiment Mult: 1 symmetry: 18
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H 0.819 0.817 0.422
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H -0.819 -0.817 0.422
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O 0.0 0.7375 -0.0528
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O 0.0 -0.7375 -0.0528
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5
tests/input/h2s.xyz
Normal file
5
tests/input/h2s.xyz
Normal file
@ -0,0 +1,5 @@
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3
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H2S Geo: Experiment Mult: 1 symmetry: 18
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H 0.0 0.9569 0.9208
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H 0.0 -0.9569 0.9208
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S 0.0 0.0 0.0
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8
tests/input/h3coh.xyz
Normal file
8
tests/input/h3coh.xyz
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6
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H3COH Geo: Experiment Mult: 1 symmetry: 18
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C -0.0503 0.6685 0.0
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H -1.0807 1.0417 0.0
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H 0.465 1.0417 0.8924
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H 0.465 1.0417 -0.8924
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H 0.8544 -1.0677 0.0
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O -0.0503 -0.7585 0.0
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5
tests/input/hcn.xyz
Normal file
5
tests/input/hcn.xyz
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3
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HCN Geo: Experiment Mult: 1 symmetry: 14
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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5
tests/input/hco.xyz
Normal file
5
tests/input/hco.xyz
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3
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HCO Geo: Experiment Mult: 2 symmetry: 15
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C 0.0 0.0 0.0
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H 1.08 0.0 0.0
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O -0.5899 1.0427 0.0
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4
tests/input/n2.xyz
Normal file
4
tests/input/n2.xyz
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2
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N2 Geo: Experiment Mult: 1 symmetry: 14
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N 0.0 0.0 0.5488
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N 0.0 0.0 -0.5488
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8
tests/input/n2h4.xyz
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8
tests/input/n2h4.xyz
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6
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N2H4 Geo: Experiment Mult: 1 symmetry: 18
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H -0.447 1.0031 0.7562
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H 0.447 -1.0031 0.7562
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H 0.9663 1.0031 0.0301
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H -0.9663 -1.0031 0.0301
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N 0.0 0.723 -0.1123
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N 0.0 -0.723 -0.1123
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6
tests/input/nh3.xyz
Normal file
6
tests/input/nh3.xyz
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4
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NH3 Geo: Experiment Mult: 1 symmetry: 10
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H 0.0 -0.9377 -0.3816
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H 0.8121 0.4689 -0.3816
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H -0.8121 0.4689 -0.3816
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N 0.0 0.0 0.0
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4
tests/input/oh.xyz
Normal file
4
tests/input/oh.xyz
Normal file
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2
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OH Geo: Experiment Mult: 2 symmetry: 9
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H 0.0 0.0 0.9697
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O 0.0 0.0 0.0
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5
tests/input/sih2_3b1.xyz
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5
tests/input/sih2_3b1.xyz
Normal file
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3
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SiH2_3B1 Geo: Experiment Mult: 3 symmetry: 16
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H 0.0 1.273174 -0.665412
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H 0.0 -1.273174 -0.665412
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Si 0.0 0.0 0.095059
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6
tests/input/sih3.xyz
Normal file
6
tests/input/sih3.xyz
Normal file
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4
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SiH3 Geo: Experiment Mult: 2 symmetry: 17
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H 0.0 1.3928 -0.382
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H 1.2062 -0.6964 -0.382
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H -1.2062 -0.6964 -0.382
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Si 0.0 0.0 0.0819
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4
tests/input/so.xyz
Normal file
4
tests/input/so.xyz
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2
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SO Geo: Experiment Mult: 3 symmetry: 24
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O 0.0 0.0 1.4811
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S 0.0 0.0 0.0
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5
tests/input/so2.xyz
Normal file
5
tests/input/so2.xyz
Normal file
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3
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SO2 Geo: Experiment Mult: 1 symmetry: 32
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O 0.0 1.2371 0.7215
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O 0.0 -1.2371 0.7215
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S 0.0 0.0 0.0
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