#chemistry #data #computational #data-flow #module #routines

chemrust-core

The core modules defining the flow and structs of data in computational chemistry routines

7 releases

0.3.5 Jun 26, 2024
0.3.4 Jun 25, 2024
0.2.0 Apr 10, 2024

#537 in Data structures

28 downloads per month
Used in 7 crates

MIT license

41KB
1K SLoC

The core module of chemrust is responsible for the abstraction of the data input/output for the chemical models, regardless of the detailed file formats. The designs and implementations of the structs, traits and patterns serve the internal running logics of the library. Only essential data structures and data manipulations are presented here.

Dependencies

~7MB
~152K SLoC