Articles tagged with #software

BigDFT Tutorials

I present a new set of tutorials for the BigDFT software.

Legacy Software and gfortran-10

A recent update to the gfortran program is breaking compiliation of many legacy software packages. I will describe the underlying cause and possible mitigation strategies.

Using py3Dmol

py3Dmol is a convenient python model for visualizing molecules inside python notebooks. Here I will provide a tutorial for using py3Dmol, including some advanced features.

A Program For Managing Namelists

Recently, I have written a utility program for managing namelist based input in Fortran. I will describe the motivation for this program and demonstrate its utility in application.

What should be the output format for scientific codes?

Scientific software needs to print out information during the course of a run. In this post, I will describe three key features that program output should have, and compare various output formats by this rubric.