i-PI: a Universal Force Engine
A Python interface for ab initio path integral molecular dynamics simulations. i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that apply an algorithm that updates the positions of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces.
This is typically a patched version of an electronic structure code, but a simple self-contained Fortran driver that implements Lennard-Jones and Silvera-Goldman potentials is included for test purposes.
i-PI was originally developed to simulate the quantum mechanical nature of light nuclei by performing path integral molecular dynamics simulations, and it implements most of the state-of-the-art methods to accelerate this kind of calculations. It has since grown to also provide all sorts of simulation strategies, from replica exchange to geometry optimization.
Quick Setup and Test
To use i-PI with already existing drivers, install and update using Pip:
python -m pip install git+https://github.com/i-pi/i-pi.git
pip install -U i-PI
Test with Pytest::
pip install pytest pytest --pyargs ipi.tests
To develop i-PI or test it with the self-contained driver, follow these instructions. It is assumed that i-PI will be run from a Linux environment, with a recent version of Python, Numpy and gfortran, and that the terminal is initially in the i-pi package directory (the directory containing this file), which you can obtain by cloning the repository
git clone https://github.com/i-pi/i-pi.git
Source the environment settings file
source env.sh or
. env.sh. It is useful to put this in your
.bashrc or other settings file if
you always want to have i-PI available.
Compile the driver code
cd drivers/f90 make cd ../..
Run one of the examples
This will first start the wrapper in the background, redirecting the output to
a log file, and then run a couple of instances of the driver code. The progress
of the wrapper is followed by monitoring the log file with the
Optionally, you can make a copy of the directory with the example somewhere else if you want to keep the i-PI directory clean.
cd examples/tutorial/tutorial-1/ i-pi tutorial-1.xml > log & i-pi-driver -h localhost -p 31415 -m sg -o 15 & i-pi-driver -h localhost -p 31415 -m sg -o 15 & tail -f log
The monitoring can be interrupted with CTRL+C when the run has finished (5000 steps).
Run the automatic test suite
The automatic test suite can be run by calling the i-pi-test script.
You need to have the
pytest package installed
See more details in the README file inside the ipi_tests folder.
If you have new features you want to implement into i-PI, your contributions are much welcome.
CONTRIBUTING.md for a brief set of style guidelines and best practices. Before embarking
into a substantial project, it might be good to get in touch with the developers, e.g. by opening
a wishlist issue.