berquist Goto Github PK

10.1021_acs.jpca.1c03061

Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061

action-updater

Update your GitHub actions' versions, syntax, and other!

adventofcode

Advent of Code solutions: https://adventofcode.com/

algorithm-archive

A collaborative book on algorithms

algorithm_archive_build

almo_tools

ansible-slurm

Ansible role for installing and managing the Slurm Workload Manager

approx

Approximate floating point equality comparisons and assertions

apptainer-mode

Emacs major mode for editing Singularity/Apptainer files

argonptmc

Welcome to ArgoNPTMC.

arraymancer

A fast, ergonomic and portable tensor library in Nim with a deep learning focus for CPU, GPU and embedded devices via OpenMP, Cuda and OpenCL backends

asdf-cpp

A prototype implementation of the ASDF Standard for C++

asdf.jl

A Julia implementation of the Advanced Scientific Data Format (ASDF)

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

autode

automated reaction profile generation

autodidact

A pedagogical implementation of Autograd

automatic_differentiation

avogadro-cclib

Python script plugin to import files through cclib

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogenerators

Python input file generators for Avogadro 2

awesome-discord-communities

A curated list of awesome Discord communities for programmers

awesome-python-chemistry

A curated list of Python packages related to chemistry

babashka-book

Babashka book

bballhacks-python

A translation of all the code from Baseball Hacks (Joseph Adler) into Python.

bear

Bear is a tool that generates a compilation database for clang tooling.

bear-dockerfiles

berquist.github.io

bessel-benchmarks

bibliography