From 1499e7293862c8ec01ba9e5b10d220bf1353a887 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Mon, 21 Jan 2019 18:56:21 -0800
Subject: [PATCH] PuReMD-old: add parameters for restarts.
---
tools/run_sim.py | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/tools/run_sim.py b/tools/run_sim.py
index 43f4ea2d..10a7ab84 100644
--- a/tools/run_sim.py
+++ b/tools/run_sim.py
@@ -116,6 +116,10 @@ class TestCase():
r'(?P<key>\btraj_format\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'traj_title': lambda l, x: sub(
r'(?P<key>\btraj_title\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'restart_format': lambda l, x: sub(
+ r'(?P<key>\brestart_format\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'restart_freq': lambda l, x: sub(
+ r'(?P<key>\brestart_freq\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
}
self.__params['geo_format'] = geo_format
self.__min_step = min_step
@@ -649,6 +653,8 @@ if __name__ == '__main__':
'traj_format': ['0'],
'traj_compress': ['0'],
'traj_title': [None],
+ 'restart_format': ['0'],
+ 'restart_freq': ['0'],
}
return data_dir, control_params_dict
--
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