def test_ccrepo_ccpvdz(self):
db = look4bas.Database()
db.update()
findings = db.search_basisset("^cc-pVDZ$",
regex=True,
sources=["ccrepo"])
assert len(findings) == 1
bset = findings[0]
assert bset["name"] == "cc-pVDZ"
len(bset["atoms"]) == 35
bset = db.lookup_basisset_full(bset)
germanium = [at for at in bset["atoms"] if at["atnum"] == 32]
assert len(germanium) == 1
germanium = germanium[0]
assert len(germanium["functions"]) == 11
five_contracted = [
fun for fun in germanium["functions"] if len(fun["exponents"]) == 5
]
assert len(five_contracted) == 1
assert five_contracted[0]["angular_momentum"] == 2
assert five_contracted[0]["exponents"] == [
74.7620000, 21.3020000, 7.3436000, 2.5651000, 0.8197000
]
assert five_contracted[0]["coefficients"] == [
0.0257684, 0.1454421, 0.3713721, 0.4800002, 0.2896800
]
def test_emsl_def2svp(self):
db = look4bas.Database()
db.update()
findings = db.search_basisset("^Def2-SVP$",
regex=True,
sources=["EMSL"])
assert len(findings) == 1
bset = findings[0]
assert bset["name"] == "Def2-SVP"
len(bset["atoms"]) == 72
bset = db.lookup_basisset_full(bset)
silicon = [at for at in bset["atoms"] if at["atnum"] == 14]
assert len(silicon) == 1
silicon = silicon[0]
assert len(silicon["functions"]) == 8
five_contracted = [
fun for fun in silicon["functions"] if len(fun["exponents"]) > 4
]
assert len(five_contracted) == 2
assert five_contracted[0]["angular_momentum"] == 0
assert five_contracted[0]["exponents"] == [
6903.7118686, 1038.4346419, 235.87581480, 66.069385169,
20.247945761
]
assert five_contracted[1]["angular_momentum"] == 1
def main():
"""
Main function to start the CLI
"""
# Parse the commandline arguments
parser = argparse.ArgumentParser(
description=
"Commandline tool to search and download Gaussian basis sets. "
"The tool downloads (and caches) the list of basis sets from the emsl basis set "
"exchange (https://bse.pnl.gov/bse/portal) and/or the ccrepo "
"(https://grant-hill.group.shef.ac.uk/ccrepo/) "
"for offline search and allows to "
"easily download individual basis sets from it.", )
add_cmd_args_to(parser)
args = parser.parse_args()
cmd_post_parsing_cleanup(args)
# Setup database:
data_base = look4bas.Database(args.dbfile)
if args.force_update:
data_base.clear()
if args.dbsource == "archive":
data_base.update()
elif args.dbsource == "direct":
data_base.update_from_source_sites()
else:
data_base.update(url=args.dbsource)
if data_base.empty:
raise SystemExit("The database seems to be empty. "
"This could indicate that an update failed. "
"Try running 'look4bas --force-update'.")
# Search for basis sets
findings = search_basissets(data_base, args)
if not findings:
raise SystemExit("No basis set matched your search")
# Since args.download may be absent or present, but without a value,
# we cannot plainly use 'if args.download' here.
if args.download is not None:
download_results(args, data_base, findings)
else:
display.print_basissets(findings,
**args.format,
highlight_atnums=args.elements,
source_to_colour=config.source_to_colour)
#!/usr/bin/env python3
import look4bas
import json
# Search for Def2-SVP
db = look4bas.Database()
findings = db.search_basisset(pattern="^Def2-SVP$", regex=True)
if not findings or len(findings) > 1:
print("Could not find Def2-SVP")
# Retrieve full basis set information online
bset = db.lookup_basisset_full(findings[0])
# Build a mapping from the atom number to the list
# of ecp definitions
num_map = {at["atnum"]: at["ecp"] for at in bset["atoms"] if "ecp" in at}
# Build mapping from the atom symbol to the list
# of ecp definitions
element_list = look4bas.elements.iupac_list()
symbol_map = {element_list[atnum]["symbol"]: functions
for atnum, functions in num_map.items()}
# Print ecp definiton for Hafnium
print("ECP definition for Hafnium:")
print(json.dumps(symbol_map["Hf"], indent=2, sort_keys=True))