From c76cebe9a26de68c9653216d052a6e13d3206d83 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rapha=C3=ABl=20Robidas?= Date: Thu, 2 Oct 2025 10:57:38 -0400 Subject: [PATCH] Handled case where solvent is null --- ccinput/drivers/pysis.py | 2 +- ccinput/utilities.py | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/ccinput/drivers/pysis.py b/ccinput/drivers/pysis.py index 4b08e28..ee311d6 100644 --- a/ccinput/drivers/pysis.py +++ b/ccinput/drivers/pysis.py @@ -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()) diff --git a/ccinput/utilities.py b/ccinput/utilities.py index 6771cb0..d54aa96 100644 --- a/ccinput/utilities.py +++ b/ccinput/utilities.py @@ -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]