From e2b7dfde6ea1f35b1b65ee63d7e6e7f9420d04b6 Mon Sep 17 00:00:00 2001 From: Alvin Noe Ladines Date: Thu, 22 Aug 2024 13:44:20 +0200 Subject: [PATCH] Add coondition for writing to h5 --- atomisticparsers/gromacs/parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index c38b5e0..3ee8d01 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1446,7 +1446,7 @@ def parse_workflow(self): self.parse_md_workflow(dict(method=method, results=results)) - if flag_fe: + if flag_fe and self.archive.m_context: sec_fe_parameters = ( self.archive.workflow2.method.free_energy_calculation_parameters[0] )