From aa3325da2f8020c3af24382fc5956a03c1752ce5 Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Wed, 19 Jun 2024 17:26:33 +0200 Subject: [PATCH] removed deprecated dependency on archive.m_context --- atomisticparsers/gromacs/parser.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index d9c9c79..4f2a43a 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -1452,11 +1452,10 @@ def parse_workflow(self): ) sec_fe = self.archive.workflow2.results.free_energy_calculations[0] sec_fe.method_ref = sec_fe_parameters - if self.archive.m_context: - sec_fe.value_total_energy_magnitude = columns[:, 0] - sec_fe.value_total_energy_derivative_magnitude = columns[:, 1] - sec_fe.value_total_energy_differences_magnitude = columns[:, 2:-1] - sec_fe.value_PV_energy_magnitude = columns[:, -1] + sec_fe.value_total_energy_magnitude = columns[:, 0] + sec_fe.value_total_energy_derivative_magnitude = columns[:, 1] + sec_fe.value_total_energy_differences_magnitude = columns[:, 2:-1] + sec_fe.value_PV_energy_magnitude = columns[:, -1] def parse_input(self): sec_run = self.archive.run[-1]