From 39376bba33e2d12f2912bba83c8d177533627635 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 2 Jun 2024 20:01:26 -0400 Subject: [PATCH 1/2] Fixed problem with options for subflowchart. --- HISTORY.rst | 8 ++++++-- thermal_conductivity_step/thermal_conductivity.py | 1 + 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/HISTORY.rst b/HISTORY.rst index 748296c..2ef9a22 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,11 +1,15 @@ ======= History ======= -2024.3.22 -- Updated for new scheme for running background jobs. +2024.6.3 -- Bugfix: handling of options for subflowchart + * Fixed a bug where the options for the subflowchart were not being parsed + correctly. + +2024.3.22 -- Updated for new scheme for running background tasks. 2024.1.5 -- Bugfix: Thermal conductivity * If the Helfand moments fit in the thermal conductivity step failed it stopped the - entire job. This is correct, as well as some of the undelying causes for + entire job. This is fixed, as well as some of the underlying causes for convergence issues. 2023.5.29 -- Converged with general approach for trajectory analysis diff --git a/thermal_conductivity_step/thermal_conductivity.py b/thermal_conductivity_step/thermal_conductivity.py index f95d9dc..388d621 100644 --- a/thermal_conductivity_step/thermal_conductivity.py +++ b/thermal_conductivity_step/thermal_conductivity.py @@ -206,6 +206,7 @@ def create_parser(self): ) # Now need to walk through the steps in the subflowchart... + self.subflowchart.reset_visited() node = self.subflowchart.get_node("1").next() while node is not None: node = node.create_parser() From b63f089f920df232e7997360d6dc8a8f9ef7597c Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 2 Jun 2024 20:03:29 -0400 Subject: [PATCH 2/2] Fixed problem with options for subflowchart. --- thermal_conductivity_step/thermal_conductivity.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/thermal_conductivity_step/thermal_conductivity.py b/thermal_conductivity_step/thermal_conductivity.py index 388d621..8b6e05b 100644 --- a/thermal_conductivity_step/thermal_conductivity.py +++ b/thermal_conductivity_step/thermal_conductivity.py @@ -189,6 +189,8 @@ def create_parser(self): parser_name = "thermal-conductivity-step" parser = seamm_util.getParser() + self.subflowchart._parser = self.flowchart._parser + # Remember if the parser exists ... this type of step may have been # found before parser_exists = parser.exists(parser_name)