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.
31 lines
1.4 KiB
ReStructuredText
31 lines
1.4 KiB
ReStructuredText
Overview of Python and LAMMPS
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LAMMPS can work together with Python in three ways. First, Python can
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wrap LAMMPS through the its :doc:`library interface <Howto_library>`, so
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that a Python script can create one or more instances of LAMMPS and
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launch one or more simulations. In Python lingo, this is called
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"extending" Python with a LAMMPS module.
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Second, a lower-level Python interface can be used indirectly through
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the provided PyLammps and IPyLammps wrapper classes, written in Python.
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These wrappers try to simplify the usage of LAMMPS in Python by
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providing an object-based interface to common LAMMPS functionality.
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They also reduces the amount of code necessary to parameterize LAMMPS
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scripts through Python and make variables and computes directly
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accessible.
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Third, LAMMPS can use the Python interpreter, so that a LAMMPS
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input script or styles can invoke Python code directly, and pass
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information back-and-forth between the input script and Python
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functions you write. This Python code can also callback to LAMMPS
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to query or change its attributes through the LAMMPS Python module
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mentioned above. In Python lingo, this is "embedding" Python in
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LAMMPS. When used in this mode, Python can perform script operations
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that the simple LAMMPS input script syntax can not.
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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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