make headers more compact

This commit is contained in:
Axel Kohlmeyer
2020-10-16 02:43:20 -04:00
parent dd7a3a3a54
commit f5c457334a
4 changed files with 14 additions and 13 deletions

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Calling Python from a LAMMPS input script Calling Python from LAMMPS
***************************************** **************************
LAMMPS has several commands which can be used to invoke Python LAMMPS has several commands which can be used to invoke Python
code directly from an input script: code directly from an input script:

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LAMMPS error handling in Python Handling LAMMPS errors
******************************* *******************************
Compiling the shared library with :ref:`C++ exception support <exceptions>` provides a better error Compiling the shared library with :ref:`C++ exception support <exceptions>` provides a better error

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Example Python scripts that use LAMMPS Example Python scripts
====================================== ======================
The python/examples directory has Python scripts which show how Python The ``python/examples`` directory has Python scripts which show how Python
can run LAMMPS, grab data, change it, and put it back into LAMMPS. can run LAMMPS, grab data, change it, and put it back into LAMMPS.
These are the Python scripts included as demos in the python/examples These are the Python scripts included as demos in the ``python/examples``
directory of the LAMMPS distribution, to illustrate the kinds of directory of the LAMMPS distribution, to illustrate the kinds of
things that are possible when Python wraps LAMMPS. If you create your things that are possible when Python wraps LAMMPS. If you create your
own scripts, send them to us and we can include them in the LAMMPS own scripts, send them to us and we can include them in the LAMMPS
@ -32,7 +32,7 @@ distribution.
---------- ----------
For the viz_tool.py and vizplotgui_tool.py commands, replace "tool" For the ``viz_tool.py`` and ``vizplotgui_tool.py`` commands, replace "tool"
with "gl" or "atomeye" or "pymol" or "vmd", depending on what with "gl" or "atomeye" or "pymol" or "vmd", depending on what
visualization package you have installed. visualization package you have installed.

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Extending the library and Python interface Extending the Python interface
****************************************** ******************************************
As noted previously, the Python class methods correspond one-to-one with As noted previously, most of the :py:class:`lammps <lammps.lammps>`
the functions in the LAMMPS library interface in ``src/library.cpp`` and Python class methods correspond one-to-one with the functions in the
``library.h``. This means you can extend the Python wrapper by LAMMPS library interface in ``src/library.cpp`` and ``library.h``.
following these steps: This means you can extend the Python wrapper by following these steps:
* Add a new interface function to ``src/library.cpp`` and * Add a new interface function to ``src/library.cpp`` and
``src/library.h``. ``src/library.h``.
@ -17,3 +17,4 @@ following these steps:
* You should now be able to invoke the new interface function from a * You should now be able to invoke the new interface function from a
Python script. Python script.