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.

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.