What's nap

Nagoya Atomistic-simulation Package (nap) includes the following programs and utilities:

• parallel molecular dynamics simulation (pmd)
• potential parameter fitting (fitpot for neural-network potential, and for other potentials, see optzer)
• python modules for pre/post-processes (nappy)

The program, pmd, includes various interatomic potentials for metals and semiconductors, and uses spatial decomposition technique for the parallelization, and linked-cell method for efficient neighbor search.

Who made this?

• Ryo KOBAYASHI
• Assistant Professor in the department of mechanical engineering, Nagoya Institute of Technology.

Requirements and dependencies

To compile pmd and fitpot, the following programs/libraries are required:

• Fortran compiler
• MPI library

nappy requires the following packages:

• numpy
• scipy
• pandas
• docopt
• ASE

Compilation and usage

For the short test, whether or not you can use this program in your environment,

$ git clone https://github.com/ryokbys/nap.git ./nap
$ cd nap/
$ ./configure --prefix=$(pwd)
$ make test

If it works, you can use this program in your system. To install the python package nappy,

$ python setup.py sdist
$ pip install -e .

Then you can use the nappy commands, napsys, in the terminal and can import nappy package in python programs.

For details, please see the documentation or ask me via e-mail (kobayashi.ryo[at]nitech.ac.jp).

Acknowledgements

This program was supported in part by "Materials research by Information Integration" Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST).

LICENSE

This software is released under the MIT License, see the LICENSE.