nap documentation¶
This is a documentation of Nagoya Atomistic-simulation Package (nap).
- nap consists of the following programs and utilities:
- pmd: Fortran program of massively parallel molecular dynamics
- fitpot: Fortran program for fitting the parameters of neural-network potential
- nappy: Python scripts for pre- and post-processing, which also includes:
- napsys.y or napsys: converting or manipulating atom configuration
- fp.py or napopt: fitting the parameters of classical potentials
- nap is hosted at Github: https://github.com/ryokbys/nap
- Nagoya is the name of a city in Japan, where the project started.
How to cite nap¶
- R. Kobayashi, Journal of Open Source Software, 6(57), 2768 (2021) for nap package in general.
- R. Kobayashi, Y. Miyaji, K. Nakano, M. Nakayama, APL Materials 8, 081111 (2020) for nap package and/or fp.py program.
- Kobayashi, Ryo, Daniele Giofré, Till Junge, Michele Ceriotti, and William Arthur Curtin. Physical Review Materials 1, 53604--11 (2017) for fitpot program and/or neural-network (NN) potential.
License¶
The nap is distributed under the MIT license, please see the license statement in the GitHub repository.
Contact¶
Ryo KOBAYASHI
kobayashi.ryo [at] nitech.ac.jp
Department of Physical Science and Engineering,
Nagoya Institute of Technology
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).