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document how to address "externally managed environment" errors with install-python

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Axel Kohlmeyer
2025-03-18 20:20:56 -04:00
parent d02e26d3ba
commit 90cd786c2d
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doc/src/Howto_python.rst
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@ -62,17 +62,17 @@ with :ref:`PNG, JPEG and FFMPEG output support <graphics>` enabled.
cd $LAMMPS_DIR/src
# add packages if necessary
# add LAMMPS packages if necessary
make yes-MOLECULE
make yes-PYTHON
# compile shared library using Makefile
make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG" JPG_LIB="-lpng -ljpeg"
Step 2: Installing the LAMMPS Python package
""""""""""""""""""""""""""""""""""""""""""""
Step 2: Installing the LAMMPS Python module
"""""""""""""""""""""""""""""""""""""""""""
Next install the LAMMPS Python package into your current Python installation with:
Next install the LAMMPS Python module into your current Python installation with:
.. code-block:: bash
@ -89,6 +89,29 @@ privileges) or into your personal Python module folder.
Recompiling the shared library requires re-installing the Python
package.
.. _externally_managed:
.. admonition:: Handling an "externally-managed-environment" Error
:class: Hint
Some Python installations made through Linux distributions
(e.g. Ubuntu 24.04LTS or later) will prevent installing the LAMMPS
Python module into a system folder or a corresponding folder of the
individual user as attempted by ``make install-python`` with an error
stating that an *externally managed* python installation must be only
managed by the same package package management tool. This is an
optional setting, so not all Linux distributions follow it currently
(Spring 2025). The reasoning and explanations for this error can be
found in the `Python Packaging User Guide
<https://packaging.python.org/en/latest/specifications/externally-managed-environments/>`_
These guidelines suggest to create a virtual environment and install
the LAMMPS Python module there (see below). This is generally a good
idea and the LAMMPS developers recommend this, too. If, however, you
want to proceed and install the LAMMPS Python module regardless, you
can install the "wheel" file (see above) manually with the ``pip``
command by adding the ``--break-system-packages`` flag.
Installation inside of a virtual environment
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^