You Lu, Computational Chemistry, SCD
Host: Stephen Longshaw, Engineering and Environment, SCD
Monday 12th July at 14:00-15:00
This seminar will take place via Zoom webinar, see joining instructions below.
DL_PY2F--A general-purpose Python/FORTRAN interoperability library
In spite of the dominance of C and FORTRAN, Python is more and more used in scientific computing, especially for creating flexible and scriptable modern user interfaces. But such practices are widely limited by lack of standard support for direct Python/FORTRAN coupling. DL_PY2F, used as a submodule of the Python-based computational chemistry environment Py-ChemShell, is a general-purpose solution to seamless interoperability between Python and FORTRAN. It is especially useful for existing FORTRAN code with a newly designed Python interface by providing the FORTRAN compute kernels read-only access to Python scalar values which are usually user options and read/write access to NumPy arrays without duplicating the data in memory. DL_PY2F manages data in a key/value manner for full extensibility and easy use. Data wrapping and parsing is fully automatic and it supports unlimited levels of Python objects. In this talk I would like to share our experience with harnessing the Python/FORTRAN coupling using DL_PY2F and discuss the needs and trends in the community with the audience.
Meeting Recording:
https://ukri.zoom.us/rec/share/fqh77DBB5-h09sWi_Yluxbg1pX5DI_a8Qe7StPtd5Bdq9zYfR8AzczACOOX73ifB.0tpZqIeTW9PgruPS
