Eric Berquist
berquist
full-stack quantum chemist
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Top Repositories
2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.
Ab initio quantum chemistry in Rust from scratch
Molecular frequency-dependent response properties for arbitrary operators
Personal scripts, mostly for computational chemistry analysis.
Multiple algorithms for calculating the Boys function
Personal configuration files for shell/program environments and emacs
Repositories
365Multiple algorithms for calculating the Boys function
Molecular frequency-dependent response properties for arbitrary operators
Updates to the LaTeX pittetd document class
Ensure a .git-blame-ignore-revs file is correct
No description provided.
The Rust package manager
Ab initio quantum chemistry in Rust from scratch
Personal configuration files for shell/program environments and emacs
Scripts for configuring SST (core, elements) with different dependencies (Spack) and build systems (autotools, CMake)
Personal scripts, mostly for computational chemistry analysis.
No description provided.
Routine that computes the numerical Laplace weights and exponents of orbital energy denominators using the minimax approximation
Flycheck files for ruff and ty
2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.
MOPAC website
No description provided.
No description provided.
Extensible periodic table for python
Julia implementation of the Experimental Directory Structure (exdir) data format
High-performance computation of the Epstein zeta function, including a Python wrapper
Rust hooks for pre-commit
Python implementation of Armstrong’s Exclusion-Zone SASA Formula.
A cookiecutter for a C++ Project with lots of configuration options
No description provided.
No description provided.
No description provided.
No description provided.
Open Computational Chemistry in C++
Gaussian CUBE file compression via h5py binary storage
Periodic table, physical constants, and molecule parsing for quantum chemistry.