Macs in Chemistry

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f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes

 

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.

The full paper is here https://iopscience.iop.org/article/10.1088/1361-648X/ab82d2

Install using PIP

pip install f90wrap

Source code is on GitHub https://github.com/jameskermode/f90wrap.

Now added to the Fortran on a Mac page

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