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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-31 19:23:42 +01:00
pep8
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532621736c
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@ -29,6 +29,7 @@ def install_with_pip(name):
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class EMSL_dump:
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"""
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This call implement all you need for download the EMSL and save it localy
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"""
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@ -260,7 +261,6 @@ class EMSL_dump:
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else:
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q_in.task_done()
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def enqueue():
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for [name, path_xml, des, elts] in list_basis_array:
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q_in.put([name, path_xml, des, elts])
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@ -91,6 +91,7 @@ def string_to_nb_mo(str_l):
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class EMSL_local:
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"""
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All the method for using the EMSL db localy
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"""
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@ -113,13 +114,13 @@ class EMSL_local:
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l = []
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for i, line in enumerate(atom_basis):
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m = re.search(self.p, line)
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if m:
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l.append([m.group(1), i])
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try:
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l[-2].append(i)
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except IndexError:
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pass
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m = re.search(self.p, line)
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if m:
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l.append([m.group(1), i])
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try:
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l[-2].append(i)
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except IndexError:
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pass
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l[-1].append(i + 1)
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return l
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@ -305,7 +306,8 @@ class EMSL_local:
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tail_s = common + "{:>23.7f}".format(float(a[2]))
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body_s.append(tail_s)
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# Is only a whan only 3 elements, coef for p == coef for s
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# Is only a whan only 3 elements, coef for p == coef
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# for s
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try:
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tail_p = common + "{:>23.7f}".format(float(a[3]))
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except IndexError:
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@ -59,12 +59,20 @@ class Pattern(object):
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either = [list(child.children) for child in transform(self).children]
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for case in either:
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for e in [child for child in case if case.count(child) > 1]:
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if type(e) is Argument or type(e) is Option and e.argcount:
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if isinstance(
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e,
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Argument) or isinstance(
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e,
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Option) and e.argcount:
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if e.value is None:
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e.value = []
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elif type(e.value) is not list:
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elif not isinstance(e.value, list):
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e.value = e.value.split()
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if type(e) is Command or type(e) is Option and e.argcount == 0:
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if isinstance(
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e,
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Command) or isinstance(
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e,
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Option) and e.argcount == 0:
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e.value = 0
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return self
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@ -84,10 +92,10 @@ def transform(pattern):
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if any(t in map(type, children) for t in parents):
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child = [c for c in children if type(c) in parents][0]
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children.remove(child)
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if type(child) is Either:
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if isinstance(child, Either):
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for c in child.children:
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groups.append([c] + children)
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elif type(child) is OneOrMore:
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elif isinstance(child, OneOrMore):
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groups.append(child.children * 2 + children)
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else:
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groups.append(child.children + children)
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@ -117,10 +125,10 @@ class LeafPattern(Pattern):
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left_ = left[:pos] + left[pos + 1:]
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same_name = [a for a in collected if a.name == self.name]
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if type(self.value) in (int, list):
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if type(self.value) is int:
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if isinstance(self.value, int):
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increment = 1
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else:
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increment = ([match.value] if type(match.value) is str
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increment = ([match.value] if isinstance(match.value, str)
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else match.value)
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if not same_name:
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match.value = increment
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@ -151,7 +159,7 @@ class Argument(LeafPattern):
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def single_match(self, left):
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for n, pattern in enumerate(left):
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if type(pattern) is Argument:
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if isinstance(pattern, Argument):
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return n, Argument(self.name, pattern.value)
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return None, None
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@ -169,7 +177,7 @@ class Command(Argument):
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def single_match(self, left):
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for n, pattern in enumerate(left):
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if type(pattern) is Argument:
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if isinstance(pattern, Argument):
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if pattern.value == self.name:
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return n, Command(self.name, True)
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else:
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