def get_dict_element():
c.execute('''SELECT id,name,charge,multiplicity,
num_atoms,num_elec,symmetry FROM ele_tab''')
d = defaultdict(dict)
for i in c.fetchall():
d[str(i[1])] = {
"id": str(i[0]),
"charge": int(i[2]),
"multiplicity": int(i[3]),
"num_atoms": int(i[4]),
"symmetry": str(i[6])
}
for ele in d:
f = get_formula(ele)
d[ele]["formula"] = f
for geo in list_geo():
l = [get_coord(ele, a, geo) for a in f]
d[ele][geo] = l
return d
def get_dict_element():
c.execute('''SELECT id,name,charge,multiplicity,
num_atoms,num_elec,symmetry FROM ele_tab''')
d = defaultdict(dict)
for i in c.fetchall():
d[str(i[1])] = {"id": str(i[0]),
"charge": int(i[2]),
"multiplicity": int(i[3]),
"num_atoms": int(i[4]),
"symmetry": str(i[6])}
for ele in d:
f = get_formula(ele)
d[ele]["formula"] = f
for geo in list_geo():
l = [get_coord(ele, a, geo) for a in f]
d[ele][geo] = l
return d
print "File in misc is corupted. Git reset may cure the disease."
sys.exit(1)
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
str_ = cond_sql_or("id_tab.name", arguments["--ele"])
str_ = "AND".join(str_)
else:
str_ = '(1)'
print ", ".join(list_geo(str_))
elif arguments["list_elements"]:
str_ = cond_sql_or("geo_tab.name", arguments["--geo"])
str_ = "AND".join(str_)
l = [x for x in list_ele(str_) if "-" not in x and "+" not in x]
print ", ".join(l)
elif arguments["get_g09"] or arguments["get_xyz"]:
from collections import namedtuple
get_general = namedtuple('get_general', ['get', 'ext'])
return "\n".join(map(str, g09_file_format))
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
cond = cond_sql_or("ele_tab.name", arguments["--ele"])
where = "AND".join(cond)
else:
where = '(1)'
r = list_geo(where_cond=where)
assert r, "No geometries for {0} elements".format(arguments["--ele"])
print ", ".join(r)
elif arguments["list_elements"]:
if arguments['--geo']:
cond = cond_sql_or("geo_tab.name", arguments["--geo"])
where = "AND".join(str_)
r = list_ele(where_cond=where)
assert r, "No element for {0} geometries".format(
arguments["--geo"])
print ", ".join(r)
print "File in misc is corupted. Git reset may cure the disease."
sys.exit(1)
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
str_ = cond_sql_or("id_tab.name", arguments["--ele"])
str_ = "AND".join(str_)
else:
str_ = '(1)'
print ", ".join(list_geo(str_))
elif arguments["list_elements"]:
str_ = cond_sql_or("geo_tab.name", arguments["--geo"])
str_ = "AND".join(str_)
l = [x for x in list_ele(str_) if "-" not in x and "+" not in x]
print ", ".join(l)
elif arguments["get_g09"] or arguments["get_xyz"]:
from collections import namedtuple
get_general = namedtuple('get_general', ['get', 'ext'])
return "\n".join(map(str, g09_file_format))
if __name__ == '__main__':
arguments = docopt(__doc__, version='G2 Api ' + version)
if arguments["list_geometries"]:
if arguments["--ele"]:
cond = cond_sql_or("ele_tab.name", arguments["--ele"])
where = "AND".join(cond)
else:
where = '(1)'
r = list_geo(where_cond=where)
assert r, "No geometries for {0} elements".format(arguments["--ele"])
print ", ".join(r)
elif arguments["list_elements"]:
if arguments['--geo']:
cond = cond_sql_or("geo_tab.name", arguments["--geo"])
where = "AND".join(str_)
r = list_ele(where_cond=where)
assert r, "No element for {0} geometries".format(arguments["--geo"])
print ", ".join(r)
elif arguments['--run']:
