Projects in Awesome Lists by berquist
A curated list of projects in awesome lists by berquist .
https://github.com/berquist/rchem
Ab initio quantum chemistry in Rust from scratch
chemistry hacktoberfest quantum-chemistry rust
Last synced: 19 Jan 2026
https://github.com/berquist/pymolresponse
Molecular frequency-dependent response properties for arbitrary operators
computational-chemistry hacktoberfest python python-chemistry quantum-chemistry
Last synced: 19 Jan 2026
https://github.com/berquist/personal_scripts
Personal scripts, mostly for computational chemistry analysis.
computational-chemistry python
Last synced: 19 Jan 2026
https://github.com/berquist/pyquante
A GitHub copy of the PyQuante quantum chemistry package, written in Python/C.
Last synced: 19 Jan 2026
https://github.com/berquist/helgaker_molecular_electronic_structure_theory
Implementations for https://onlinelibrary.wiley.com/doi/book/10.1002/9781119019572
Last synced: 19 Jan 2026
https://github.com/berquist/dotfiles
Personal configuration files for shell/program environments and emacs
ansible dotdrop dotfiles emacs-customizations
Last synced: 19 Jan 2026
https://github.com/berquist/pyints
Tools for evaluating molecular integrals in Python.
integrals python-chemistry quantum-chemistry
Last synced: 19 Jan 2026
https://github.com/berquist/10.1021_acs.jpca.1c03061
Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061
Last synced: 19 Jan 2026
https://github.com/berquist/nimtinydft
An implementation of https://github.com/theochem/tinydft in Nim
Last synced: 19 Jan 2026
https://github.com/berquist/lowdin_orthogonalization
Examples of performing symmetric Löwdin orthogonalization.
Last synced: 19 Jan 2026
https://github.com/berquist/cuby
A copy of cuby, a computational chemistry framework written in Ruby.
Last synced: 19 Jan 2026
https://github.com/berquist/h5dump-mode
Emacs major mode for navigating h5dump output
Last synced: 19 Jan 2026
https://github.com/berquist/tree-sitter-h5dump
[WIP] h5dump grammar for tree-sitter
Last synced: 19 Jan 2026
https://github.com/berquist/libresponse_psi4
A Psi4 plugin for https://github.com/berquist/libresponse
cpp electronic-structure molecular-properties psi4 python quantum-chemistry
Last synced: 19 Jan 2026
https://github.com/berquist/personal-cluster-config
Personal cluster setup with SLURM/Ansible
Last synced: 19 Jan 2026
https://github.com/berquist/programming_party
Implementations of https://github.com/CrawfordGroup/ProgrammingProjects/
Last synced: 19 Jan 2026
https://github.com/berquist/ipython_notebooks_for_qc
Jupyter notebooks for quantum chemistry.
Last synced: 19 Jan 2026
https://github.com/berquist/parallel-rust-cpp
Reimplementations of http://ppc.cs.aalto.fi/ and https://parallel-rust-cpp.github.io/
Last synced: 19 Jan 2026
https://github.com/berquist/overlapintegrals
Overlap integrals over GTOs (THO66 algorithm) in many languages
chrestomathy common-lisp cpp electronic-structure integral-equations julia nim python quantum-chemistry racket rust
Last synced: 19 Jan 2026
https://github.com/berquist/pkgbuilds
Modified ABS PKGBUILDs for Arch Linux.
Last synced: 19 Jan 2026
https://github.com/berquist/pyarchive
Examples of Jenkinsfiles for manyrepo testing
jenkinsfile jenkinsfiles posix-compliant shell-scripts
Last synced: 19 Jan 2026
https://github.com/berquist/libint2.rs
A playground for creating Rust bindings to https://github.com/evaleev/libint
Last synced: 19 Jan 2026
https://github.com/berquist/factorials
(In)correct implementations of (double) factorials in different languages
chrestomathy cpp double-factorial factorial python
Last synced: 19 Jan 2026
https://github.com/berquist/freqscale
Rewrite of https://comp.chem.umn.edu/freq/ to read from JSON and optionally use cclib
Last synced: 19 Jan 2026
https://github.com/berquist/cclib_custom
Customized quantum chemistry parsers for arbitrary attributes, built on top of cclib.
Last synced: 19 Jan 2026
https://github.com/berquist/exdir.rs
Rust implementation of the Experimental Directory Structure (exdir) data format
Last synced: 19 Jan 2026
https://github.com/berquist/ci-yaml-string-escaping
YAML sandbox, because YAML is bad
Last synced: 19 Jan 2026
https://github.com/berquist/adventofcode
Advent of Code solutions: https://adventofcode.com/
Last synced: 19 Jan 2026
https://github.com/berquist/bisect
Bisection algorithms ported from Python, for Nim
Last synced: 19 Jan 2026
https://github.com/berquist/apptainer-mode
Emacs major mode for editing Singularity/Apptainer files
Last synced: 19 Jan 2026
https://github.com/berquist/buildyourownlisp
Implementation of http://www.buildyourownlisp.com/.
Last synced: 19 Jan 2026
https://github.com/berquist/sst-build-conf
Scripts for configuring SST (core, elements) with different dependencies (Spack) and build systems (autotools, CMake)
Last synced: 19 Jan 2026
https://github.com/berquist/validate-git-blame-ignore-revs
Ensure a .git-blame-ignore-revs file is correct
Last synced: 19 Jan 2026
https://github.com/berquist/sst-spack
Spack environments for SST development
Last synced: 19 Jan 2026
https://github.com/berquist/cclib-ci-sandbox
Various experiments as part of https://github.com/shivupa/cclib-ci
Last synced: 19 Jan 2026
https://github.com/berquist/rangemath
Tools for working with collections of ordered ranges and spans
Last synced: 19 Jan 2026
https://github.com/berquist/pittetd
Updates to the LaTeX pittetd document class
Last synced: 20 Jan 2026