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def _list_subsets(self):
"""Return dictionary mapping GMTKN24 subset names to download URLs."""
html = BeautifulSoup(self._browser.open(Gmtkn24.BASE_URL + 'GMTKN24main.html'))
links = html.findAll(name="a")
result = { }
for a in links:
if a.string is not None:
match = Gmtkn24._subset_link_re.match(a.string)
if match is not None:
print a
# if a subset has several names, add all of them
for name in match.group(1).split(' '):
if name == 'and':
continue
result[name] = Gmtkn24.BASE_URL + a['href']
print result
#result = ['google.com', 'cnn.com']
return result
return args[argno]
except:
logger.info("Missing argument %s, using default '%s'", argname, default)
return default
if "__main__" == __name__:
if len(args) < 1:
logger.critical("%s: Need at least the ACTION argument."
" Type '%s --help' to get usage help."
% (PROG, PROG))
sys.exit(1)
try:
if 'import' == args[0]:
gmtkn24 = Gmtkn24()
subset = get_optional_argument(args, 1, "SUBSET", None)
subset_urls = gmtkn24.list()
if subset:
subsets = [ subset ]
else:
subsets = [ name for name in subset_urls.keys() ]
tempdir = tempfile.mkdtemp(prefix=PROG)
destdir = options.destdir
if not os.path.isabs(destdir):
destdir = os.path.join(os.getcwd(), destdir)
template = options.template
for subset in subsets:
url = subset_urls[subset]
if not os.path.exists(os.path.join(destdir, subset)):
os.mkdir(os.path.join(destdir, subset))
## download geometries and convert to GAMESS .inp format
def _list_subsets(self):
"""Return dictionary mapping GMTKN24 subset names to download URLs."""
html = BeautifulSoup(self._browser.open(Gmtkn24.BASE_URL + 'GMTKN24main.html'))
links = html.findAll(name="a")
result = { }
for a in links:
if a.string is not None:
match = Gmtkn24._subset_link_re.match(a.string)
if match is not None:
print a
# if a subset has several names, add all of them
for name in match.group(1).split(' '):
if name == 'and':
continue
result[name] = Gmtkn24.BASE_URL + a['href']
print result
#result = ['google.com', 'cnn.com']
return result
elif 'list' == args[0]:
subset = get_optional_argument(args, 1, "SUBSET")
if subset:
print ("Molecules in the %s subset:" % subset)
for name in Gmtkn24().get_molecule_names(subset):
print (" %s" % name)
else:
print ("Available subsets of GMTKN24:")
ls = Gmtkn24().list()
for name, url in ls.items():
print (" %s --> %s" % (name, url))
elif 'refdata' == args[0]:
subset = get_required_argument(args, 1, "SUBSET")
for r,d in Gmtkn24().get_reference_data(subset):
print ("%s = %.3f"
% (str.join(' + ',
[ ("%d*%s" % (qty, sy)) for sy,qty in r.items() ]),
d))
elif 'doctest' == args[0]:
import doctest
doctest.testmod(name="gmtkn24",
optionflags=doctest.NORMALIZE_WHITESPACE)
else:
logger.critical("Unknown ACTION word '%s'."
" Type '%s --help' to get usage help."
% (args[0], PROG))
sys.exit(1)
'subset':subset,
# XXX: URLs need to be relative to the Wiki top-level?
'refdata_csv':os.path.join(subset, os.path.basename(refdata_csv))
})
output.close()
elif 'list' == args[0]:
subset = get_optional_argument(args, 1, "SUBSET")
if subset:
print ("Molecules in the %s subset:" % subset)
for name in Gmtkn24().get_molecule_names(subset):
print (" %s" % name)
else:
print ("Available subsets of GMTKN24:")
ls = Gmtkn24().list()
for name, url in ls.items():
print (" %s --> %s" % (name, url))
elif 'refdata' == args[0]:
subset = get_required_argument(args, 1, "SUBSET")
for r,d in Gmtkn24().get_reference_data(subset):
print ("%s = %.3f"
% (str.join(' + ',
[ ("%d*%s" % (qty, sy)) for sy,qty in r.items() ]),
d))
elif 'doctest' == args[0]:
import doctest
doctest.testmod(name="gmtkn24",
optionflags=doctest.NORMALIZE_WHITESPACE)
These data have initially been imported from the online
[%(database)s database](%(database_url)s)
""" % { 'database':'GMTKN24',
'database_url':url,
'subset':subset,
# XXX: URLs need to be relative to the Wiki top-level?
'refdata_csv':os.path.join(subset, os.path.basename(refdata_csv))
})
output.close()
elif 'list' == args[0]:
subset = get_optional_argument(args, 1, "SUBSET")
if subset:
print ("Molecules in the %s subset:" % subset)
for name in Gmtkn24().get_molecule_names(subset):
print (" %s" % name)
else:
print ("Available subsets of GMTKN24:")
ls = Gmtkn24().list()
for name, url in ls.items():
print (" %s --> %s" % (name, url))
elif 'refdata' == args[0]:
subset = get_required_argument(args, 1, "SUBSET")
for r,d in Gmtkn24().get_reference_data(subset):
print ("%s = %.3f"
% (str.join(' + ',
[ ("%d*%s" % (qty, sy)) for sy,qty in r.items() ]),
d))
elif 'doctest' == args[0]: