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update docs for i-PI removal

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This commit is contained in:
Axel Kohlmeyer
2024-05-27 18:58:18 -04:00
parent 475cddfa36
commit 8f4cf55ada
2 changed files with 35 additions and 13 deletions
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33
doc/src/Tools.rst
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@ -90,7 +90,7 @@ Miscellaneous tools
* :ref:`LAMMPS coding standards <coding_standard>`
* :ref:`emacs <emacs>`
* :ref:`i-pi <ipi>`
* :ref:`i-PI <ipi>`
* :ref:`kate <kate>`
* :ref:`LAMMPS shell <lammps_shell>`
* :ref:`LAMMPS GUI <lammps_gui>`
@ -376,21 +376,36 @@ See README file in the tools/fep directory.
.. _ipi:
i-pi tool
i-PI tool
-------------------
The tools/i-pi directory contains a version of the i-PI package, with
all the LAMMPS-unrelated files removed. It is provided so that it can
be used with the :doc:`fix ipi <fix_ipi>` command to perform
path-integral molecular dynamics (PIMD).
The tools/i-pi directory used to contain a version of the i-PI package.
This version, however, was not updated and thus have become outdated.
The i-PI package was created and is maintained by Michele Ceriotti,
michele.ceriotti at gmail.com, to interface to a variety of molecular
dynamics codes.
See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
:doc:`fix ipi <fix_ipi>` page for further details on running PIMD
calculations with LAMMPS.
i-PI is now available via PyPi using the pip package manager at:
https://pypi.org/project/i-PI/
Here are the commands to set up a virtual environment and install i-PI
into it with all its dependencies.
.. code-block:: sh
python -m venv ipienv
source ipienv/bin/activate
pip install --upgrade pip
pip install i-PI
To install the development version from GitHub, please use:
.. code-block:: sh
pip install git+https://github.com/i-pi/i-pi.git
For further information, please consult the [i-PI home page](https://ipi-code.org).
----------

15
doc/src/fix_ipi.rst
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@ -39,10 +39,17 @@ wrapper :ref:`(IPI) <ipihome>` for performing a path integral molecular dynamics
(PIMD) simulation. The philosophy behind i-PI is described in the
following publication :ref:`(IPI-CPC) <IPICPC>`.
A version of the i-PI package, containing only files needed for use
with LAMMPS, is provided in the tools/i-pi directory. See the
tools/i-pi/manual.pdf for an introduction to i-PI. The
examples/PACKAGES/i-pi directory contains example scripts for using i-PI
Here are the commands to set up a virtual environment and install i-PI
into it with all its dependencies via the PyPi repository and the pip package manager.
.. code-block:: sh
python -m venv ipienv
source ipienv/bin/activate
pip install --upgrade pip
pip install i-PI
The examples/PACKAGES/i-pi directory contains example scripts for using i-PI
with LAMMPS.
In brief, the path integral molecular dynamics is performed by the