From b136a1e6428c428194e9f44237b3add05cd2fc43 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Wed, 29 Jul 2020 06:17:25 -0400 Subject: [PATCH] Fixed errors in input if the open shell nature or charge were None. --- psi4_step/psi4.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/psi4_step/psi4.py b/psi4_step/psi4.py index 5fb722c..dbca641 100644 --- a/psi4_step/psi4.py +++ b/psi4_step/psi4.py @@ -511,7 +511,7 @@ def _convert_structure(self, name=None): if 'extras' in system: extras = system['extras'] - if 'open' in extras: + if 'open' in extras and extras['open'] is not None: openshell = extras['open'] if ( ( @@ -529,13 +529,13 @@ def _convert_structure(self, name=None): nopen = openshell norbitals = nopen - if 'net_charge' in extras: + if 'net_charge' in extras and extras['net_charge'] is not None: structure.append(f" {extras['net_charge']} {nopen}") else: structure.append(f' 0 {nopen}') else: - if 'net_charge' in extras: - structure.append(f" {extras['net_charge']} 0") + if 'net_charge' in extras and extras['net_charge'] is not None: + structure.append(f" {extras['net_charge']} 1") elements = system['atoms']['elements'] coordinates = system['atoms']['coordinates']