574e4067dc
This is the first step for moving the documentation format from *.txt to the *.rst format. In the last years we've been automatically converting txt files from Steve's markup into RST to generate the documentation pages via Sphinx. The decision has now been made to fully migrate to RST and avoid the conversion in the future. This will enable us to fully use RST and Sphinx to improve the documentation. For the intermediate period, while there are still pending PRs with documentation changes, we will keep both source files and update the RST files accordingly.
94 lines
2.6 KiB
ReStructuredText
94 lines
2.6 KiB
ReStructuredText
.. index:: fix python/invoke
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fix python/invoke command
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=========================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID python/invoke N callback function_name
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* ID, group-ID are ignored by this fix
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* python/invoke = style name of this fix command
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* N = execute every N steps
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* callback = *post\_force* or *end\_of\_step*
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.. parsed-literal::
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*post_force* = callback after force computations on atoms every N time steps
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*end_of_step* = callback after every N time steps
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Examples
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""""""""
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.. parsed-literal::
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python post_force_callback here """
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from lammps import lammps
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def post_force_callback(lammps_ptr, vflag):
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lmp = lammps(ptr=lammps_ptr)
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# access LAMMPS state using Python interface
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"""
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python end_of_step_callback here """
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def end_of_step_callback(lammps_ptr):
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lmp = lammps(ptr=lammps_ptr)
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# access LAMMPS state using Python interface
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"""
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fix pf all python/invoke 50 post_force post_force_callback
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fix eos all python/invoke 50 end_of_step end_of_step_callback
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Description
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"""""""""""
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This fix allows you to call a Python function during a simulation run.
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The callback is either executed after forces have been applied to atoms
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or at the end of every N time steps.
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Callback functions must be declared in the global scope of the
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active Python interpreter. This can either be done by defining it
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inline using the python command or by importing functions from other
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Python modules. If LAMMPS is driven using the library interface from
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Python, functions defined in the driving Python interpreter can also
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be executed.
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Each callback is given a pointer object as first argument. This can be
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used to initialize an instance of the lammps Python interface, which
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gives access to the LAMMPS state from Python.
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.. warning::
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While you can access the state of LAMMPS via library functions
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from these callbacks, trying to execute input script commands will in the best
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case not work or in the worst case result in undefined behavior.
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Restrictions
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""""""""""""
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This fix is part of the PYTHON package. It is only enabled if LAMMPS
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was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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Building LAMMPS with the PYTHON package will link LAMMPS with the
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Python library on your system. Settings to enable this are in the
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lib/python/Makefile.lammps file. See the lib/python/README file for
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information on those settings.
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Related commands
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""""""""""""""""
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:doc:`python command <python>`
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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