https://github.com/berquist/ncompare
Compare the structure of two netCDF files at the command line
https://github.com/berquist/obarasaika
Obara-Saika molecular integral code sandbox.
https://github.com/berquist/just-ts-mode.el
Emacs mode for justfiles using TreeSitter
https://github.com/berquist/joss-reviews
Reviews for the Journal of Open Source Software
https://github.com/berquist/get_properties
automated collection and processing of molecular properties from Gaussian jobs
https://github.com/berquist/goombay
Python implementation of several sequence alignment algorithms such as Waterman-Smith-Beyer, Gotoh, and Needleman-Wunsch intended to calculate distance, show alignment, and display the underlying matrices.
https://github.com/berquist/goodvibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
https://github.com/berquist/fragbuilder
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
https://github.com/berquist/freesasa
C-library for calculating Solvent Accessible Surface Areas
https://github.com/berquist/cagecavitycalc
Automated calculation of cavity in molecular cages
https://github.com/berquist/asdf.jl
A Julia implementation of the Advanced Scientific Data Format (ASDF)
https://github.com/berquist/10.1021_acs.jpca.1c03061
Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061
https://github.com/berquist/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://github.com/berquist/eg
https://github.com/berquist/too-many-rust-lists
Code and notes from https://rust-unofficial.github.io/too-many-lists/