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[pull] main from cyllab:main #46

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Merged
pull merged 1 commit into from
Oct 2, 2025
Merged

[pull] main from cyllab:main #46

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2 changes: 1 addition & 1 deletion ccinput/drivers/pysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -101,7 +101,7 @@ def add_section(self, section):
else:
self.sections[section] = {}
else:
logger.warning(f"Duplicate specifications for section {section} were given")
print(f"Duplicate specifications for section {section} were given")

def handle_specifications(self):
s = self.clean(self.calc.parameters.specifications.lower())
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3 changes: 3 additions & 0 deletions ccinput/utilities.py
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Expand Up @@ -346,6 +346,9 @@ def get_solvent(solvent, software, solvation_model="smd"):
return "octanol"
# Note that ch2cl2 is a valid keyword for SMD, although not listed in the manual

if abs_solvent == "":
return abs_solvent

return SOFTWARE_SOLVENTS[software][abs_solvent]


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