On-line resources

i-PI resources

For more information about i-PI and to download the source code go to http://ipi-code.org/.

In http://gle4md.org/ one can also obtain colored-noise parameters to run Path Integral with Generalized Langevin Equation thermostat (PI+GLE/PIGLET) calculations.

Several examples of usage of i-PI to perform advanced molecular simulations can be found among the recipes of the atomistic cookbook.

Python resources

For help with Python programming, see www.python.org. For information about the NumPy mathematical library, see www.numpy.org, and for worked examples of its capabilities see www.scipy.org/Tentative_NumPy_Tutorial. Finally, see http://hgomersall.github.io/pyFFTW/ for documentation on the Python FFTW library that is currently implemented with i-PI.

Client code resources

Several codes provide out-of-the-box an i-PI interface, including ASE, CASTEP, CP2K, DFTB+, elphmod, ffsGDML, FHI-aims, LAMMPS, librascal, Quantum ESPRESSO, Siesta, Yaff.

If you are interested in interfacing your code to i-PI please get in touch, we are always glad to help!

There are several Fortran and C libraries that most client codes will probably need to run, such as FFTW, BLAS and LAPACK. These can be found at www.fftw.org, www.netlib.org/blas and www.netlib.org/lapack respectively.

These codes do not come as part of the i-PI package, and must be downloaded separately.