Kermode James R
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
J Phys Condens Matter. 2020 Jul 15;32(30):305901. doi: 10.1088/1361-648X/ab82d2. Epub 2020 Mar 24.
f90wrap is a tool to automatically generate Python extension modules which interface to Fortran libraries that makes use of derived types. It builds on the capabilities of the popular f2py utility by generating a simpler Fortran 90 interface to the original Fortran code which is then suitable for wrapping with f2py, together with a higher-level Pythonic wrapper that makes the existance of an additional layer transparent to the final user. f90wrap has been used to wrap a number of large software packages of relevance to the condensed matter physics community, including the QUIP molecular dynamics code and the CASTEP density functional theory code.
f90wrap是一个用于自动生成与使用派生类型的Fortran库进行接口的Python扩展模块的工具。它基于流行的f2py实用工具的功能,通过为原始Fortran代码生成一个更简单的Fortran 90接口,该接口随后适合与f2py一起进行包装,同时还生成一个更高级别的Python包装器,使额外层的存在对最终用户透明。f90wrap已被用于包装一些与凝聚态物理领域相关的大型软件包,包括QUIP分子动力学代码和CASTEP密度泛函理论代码。