Setting up Python Packages
How to set up Python Packages for faster development, better collaboration, and easier distribution.
I'm the director of computational chemistry at Rowan, where we are building ML-accelerated computational chemistry tools for drug design and materials science.
I studied computational catalysis with Henry F. Schaefer III at UGA and did a post-doc in the same with Frank Neese at the Max-Planck-Institut für Kohlenforschung. I then detoured into polymer chemistry, running an applied R&D lab at 1st Source Research developing novel coatings, adhesives, and bio-derived materials. I joined Zymergen, where I led computational screening of bio-advantaged chemicals for use in novel materials, and then the Schrödinger materials science department as the lead scientist for molecular QM methods and workflows. I joined Rowan as employee #1 in 2024.
How to set up Python Packages for faster development, better collaboration, and easier distribution.
Why packaging in Python is such a mess, and what is being done about it.