Commit 6e3705f3 authored by Richard Berger's avatar Richard Berger
Browse files

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
parent 717e719b

python/lammps.py

+9 −1
Original line number Diff line number Diff line
@@ -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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