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Author: Andreas Tille <tille@debian.org>
Last-Update: Fri, 19 Feb 2021 13:48:25 +0100
Bug-Debian: https://bugs.debian.org/982171
Description: Fix some issues recent Python3 is more picky than before
--- a/psi4/driver/procrouting/proc.py
+++ b/psi4/driver/procrouting/proc.py
@@ -1113,7 +1113,7 @@ def scf_helper(name, post_scf=True, **kw
# Grab a few kwargs
use_c1 = kwargs.get('use_c1', False)
scf_molecule = kwargs.get('molecule', core.get_active_molecule())
- read_orbitals = core.get_option('SCF', 'GUESS') is "READ"
+ read_orbitals = core.get_option('SCF', 'GUESS') == "READ"
do_timer = kwargs.pop("do_timer", True)
ref_wfn = kwargs.pop('ref_wfn', None)
if ref_wfn is not None:
--- a/psi4/driver/qcdb/modelchems.py
+++ b/psi4/driver/qcdb/modelchems.py
@@ -92,7 +92,7 @@ class QCEssential(object):
text += """ DOI: %s\n""" % (self.doi)
text += """ Literature citations:\n"""
for rol, cit in self.citations.items():
- text += """ %17s: %s\n""" (rol, cit.doi)
+ text += """ %17s: %s\n""" % (rol, cit.doi)
text += """ Comment: %s\n""" % (self.comment)
text += """\n"""
return text
@@ -145,7 +145,7 @@ class BasisSet(QCEssential):
text += """ DOI: %s\n""" % (self.doi)
text += """ Literature citations:\n"""
for rol, cit in self.citations.items():
- text += """ %17s: %s\n""" (rol, cit.doi)
+ text += """ %17s: %s\n""" % (rol, cit.doi)
text += """ Comment: %s\n""" % (self.comment)
text += """\n"""
return text
@@ -167,7 +167,7 @@ class Method(QCEssential):
text += """ DOI: %s\n""" % (self.doi)
text += """ Literature citations:\n"""
for rol, cit in self.citations.items():
- text += """ %17s: %s\n""" (rol, cit.doi)
+ text += """ %17s: %s\n""" % (rol, cit.doi)
text += """ Comment: %s\n""" % (self.comment)
text += """\n"""
return text
@@ -189,7 +189,7 @@ class Error(QCEssential):
text += """ DOI: %s\n""" % (self.doi)
text += """ Literature citations:\n"""
for rol, cit in self.citations.items():
- text += """ %17s: %s\n""" (rol, cit.doi)
+ text += """ %17s: %s\n""" % (rol, cit.doi)
text += """ Comment: %s\n""" % (self.comment)
text += """\n"""
return text
@@ -211,7 +211,7 @@ class Error(QCEssential):
# text += """ DOI: %s\n""" % (self.doi)
# text += """ Literature citations:\n"""
# for rol, cit in self.citations.items():
-# text += """ %17s: %s\n""" (rol, cit.doi)
+# text += """ %17s: %s\n""" % (rol, cit.doi)
# text += """ Comment: %s\n""" % (self.comment)
# text += """\n"""
# return text
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