PTEROSOR/QuAcK
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load pyopencap only if needed

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Loris Burth 2025-03-20 17:41:41 +01:00
parent ff9c408f0e
commit 6755e7f365
1 changed files with 16 additions and 9 deletions
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17
PyDuck.py
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@ -8,7 +8,6 @@ from pyscf import gto
import numpy as np import numpy as np
import subprocess import subprocess
import time import time
import pyopencap
# Find the value of the environnement variable QUACK_ROOT. If not present we use the current repository # Find the value of the environnement variable QUACK_ROOT. If not present we use the current repository
@ -50,10 +49,14 @@ parser.add_argument('--working_dir', type=str, default=QuAcK_dir,
parser.add_argument('-x', '--xyz', type=str, required=True, parser.add_argument('-x', '--xyz', type=str, required=True,
help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension') help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension')
parser.add_argument("--use_cap", action="store_true", default=False, parser.add_argument("--use_cap", action="store_true", default=False,
help="If true cap integrals are calculated by opencap and written to a file. The basis has to be provided in the basis/ dir in nwchem style cap_onsets dir.") help="If true cap integrals are calculated by opencap and written to a file. The basis has to be provided in the basis/ dir in nwchem style cap_data dir.")
# Parse the arguments # Parse the arguments
args = parser.parse_args() args = parser.parse_args()
if args.use_cap:
try:
import pyopencap
except ImportError:
print("Module pyopencap is not installed.")
working_dir = args.working_dir working_dir = args.working_dir
input_basis = args.basis input_basis = args.basis
unit = args.bohr unit = args.bohr
@ -186,13 +189,17 @@ def create_psi4_basis(basis_dict):
# CAP definition # CAP definition
if args.use_cap: if args.use_cap:
f = open(working_dir+'/cap_onsets/'+args.xyz, 'r') f = open(working_dir+'/cap_data/'+args.xyz, 'r')
lines = f.read().splitlines() lines = f.read().splitlines()
for line in lines: line = lines[1]
tmp = line.split() tmp = line.split()
onset_x = float(tmp[0]) onset_x = float(tmp[0])
onset_y = float(tmp[1]) onset_y = float(tmp[1])
onset_z = float(tmp[2]) onset_z = float(tmp[2])
eta_opt = float(tmp[3])
f.close()
f = open(working_dir+'/input/eta_opt.dat', 'w')
f.write(" {} ".format(str(eta_opt)))
f.close() f.close()
# xyz file # xyz file
with open(working_dir + "/mol/" + xyz, "r") as f: with open(working_dir + "/mol/" + xyz, "r") as f: