Molecular simulation

• set-berendsen-pdamp: Automatically set pdamp for the Berendsen barostat in LAMMPS by fitting to a target time to the set point pressure, $t_{target}$.

Other

• files2Joplin: Create a RAW directory for import into Joplin using the files in a given attachment directory.
• json2mdheadings: A Python package for converting JSON data to Markdown with keys as headings.