mdapy: A flexible and efficient analysis software for molecular dynamics simulations

Published: 30 May 2023| Version 1 | DOI: 10.17632/dtdkxvcsc9.1


The mdapy is a library for pre- and postprocessing molecular dynamics simulation data. Benefitting from the just-in-time compile technology of TaiChi mdapy can be written in pure Python while possessing similar speed to those written in C++. mdapy is designed with highly paralleled and makes full advantages of modern computer resources on both multicore CPU and GPU architecture. The package implements a fast module to find the neighbors of particles in both free and periodic boundaries, based on which it offers a wide variety of methods to analyze atomic environments, such as standard centrosymmetry parameters, radial distribution function and newer methods, such as atomic entropy fingerprint. In addition, mdapy can be used to create the geometric structure of polycrystals with metallic or graphene grain boundaries by Voronoi diagram. mdapy can directly read the DUMP and DATA format defined in LAMMPS code, and, in practice, it accepts any other format by converting it into NumPy ndarray format. This design philosophy enables seamless integration with abundant scientific ecosystems in the Python community and easy cooperation with other analysis codes like OVITO or freud.



Condensed Matter Physics, Computational Physics, Parallel Computing, Molecular Dynamics