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Fix PROPKA output naming.

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Addresses https://github.com/jensengroup/propka-3.1/pull/59#discussion_r434360267
This commit is contained in:
Nathan Baker
2020-06-03 18:34:12 -07:00
parent 5d8e271420
commit 9126e3059f
1 changed files with 1 additions and 1 deletions
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propka/molecular_container.py
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@@ -125,7 +125,7 @@ class MolecularContainer:
filename: file to write to filename: file to write to
""" """
if filename is None: if filename is None:
filename = os.path.join('{0:s}.propka'.format(self.name)) filename = os.path.join('{0:s}.propka_input'.format(self.name))
write_propka(self, filename) write_propka(self, filename)
def write_pka(self, filename=None, reference="neutral", def write_pka(self, filename=None, reference="neutral",