From 9126e3059f17fc6f56823352345857a13c769976 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Wed, 3 Jun 2020 18:34:12 -0700 Subject: [PATCH] Fix PROPKA output naming. Addresses https://github.com/jensengroup/propka-3.1/pull/59#discussion_r434360267 --- propka/molecular_container.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/propka/molecular_container.py b/propka/molecular_container.py index c6039c9..d1492ae 100644 --- a/propka/molecular_container.py +++ b/propka/molecular_container.py @@ -125,7 +125,7 @@ class MolecularContainer: filename: file to write to """ 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) def write_pka(self, filename=None, reference="neutral",