Description:
mdapy 0.11.0
mdapy : Molecular Dynamics Analysis with Python
Overview
The mdapy python library provides an array of powerful, flexible, and straightforward
tools to analyze atomic trajectories generated from Molecular Dynamics (MD) simulations. The library is fully
cross-platform, making it accessible to users in Windows, Linux, and Mac OS.
Benefited by the TaiChi project,
we can effectively accelerate the pure python code, bringing it closer to the speed of code written in C++.
Furthermore, mdapy is highly parallelized, allowing users to leverage the resources of both multicore CPU and GPU.
mdapy can directly handle the DUMP and DATA formats in LAMMPS, POSCAR format in VASP,
universal XYZ format and CIF format. Besides, all data in mdapy is stored in NDARRAY format in NumPy, which enables easy integration
with the scientific ecosystem in python and facilitates collaboration with other post-progressing
tools such as OVITO and freud.
Resources
Homepage: https://github.com/mushroomfire/mdapy
Documentation: https://mdapy.readthedocs.io/
Issue Tracker: https://github.com/mushroomfire/mdapy/issues
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
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