From 6e3705f3809d6c2bb188ddfce6f93b1e6b74c887 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Wed, 24 Aug 2016 00:44:15 -0400
Subject: [PATCH] Allow writing input script from Python session
This implements the requested feature in issue #145. The `write_script`
method now gives you a way of dumping out all used commands into a
LAMMPS input script file.
Note: this also dumps all commands which are indirectly issued by PyLammps
---
python/lammps.py | 10 +++++++++-
1 file changed, 9 insertions(+), 1 deletion(-)
diff --git a/python/lammps.py b/python/lammps.py
index 7926fa5e4a..daf526f0e9 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -454,6 +454,7 @@ class PyLammps(object):
else:
self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
print("LAMMPS output is captured by PyLammps wrapper")
+ self._cmd_history = []
def __del__(self):
if self.lmp: self.lmp.close()
@@ -469,8 +470,15 @@ class PyLammps(object):
def file(self,file):
self.lmp.file(file)
+ def write_script(self,filename):
+ """ Write LAMMPS script file containing all commands executed up until now """
+ with open(filename, "w") as f:
+ for cmd in self._cmd_history:
+ f.write("%s\n" % cmd)
+
def command(self,cmd):
self.lmp.command(cmd)
+ self._cmd_history.append(cmd)
@property
def atoms(self):
@@ -643,7 +651,7 @@ class PyLammps(object):
cmd_args = [name] + [str(x) for x in args]
with OutputCapture() as capture:
- self.lmp.command(' '.join(cmd_args))
+ self.command(' '.join(cmd_args))
output = capture.output
if 'verbose' in kwargs and kwargs['verbose']:
--
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