Eric Berquist's repositories
personal-cluster-config
Personal cluster setup with SLURM/Ansible
avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
awesome-python-chemistry
A curated list of Python packages related to chemistry
build-static-tmux
Shell script for building your own static tmux release. The binaries build in the CI step are available in the releases (use at your own risk).
cclib-paper2
Second paper about cclib
Cclib.jl
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
cmake-format-lint-action
A Github Action to format CMake-specific files using cmake-format.
cwl-example-workflows
Example workflows written in CWL
DRAMSim2
DRAMSim2: A cycle accurate DRAM simulator
exercism-track-emacs-lisp
Exercism exercises in Emacs Lisp.
filecmp-rs
Utilities for comparing files and directories, the rust implementation for CPython filecmp module.
h5cpp
C++ wrapper for the HDF5 C-library
IQmol3
IQmol version 3
julia-emacs
Julia support in Emacs.
libmsym
molecular point group symmetry lib
nomad
NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
openchemistry
Supermodule containing submodules and external project to build all components
pipelib
Pipelib is a library for creating pipelines for parsing, filtering, and sorting iterables.
PittQuantumRepository
Flask backend for the Pitt Quantum Repository website
pydiscover.el
Discover all possible Python environments on your system
QCFractal
A distributed compute and database platform for quantum chemistry.
ramulator
A Fast and Extensible DRAM Simulator, with built-in support for modeling many different DRAM technologies including DDRx, LPDDRx, GDDRx, WIOx, HBMx, and various academic proposals. Described in the IEEE CAL 2015 paper by Kim et al. at http://users.ece.cmu.edu/~omutlu/pub/ramulator_dram_simulator-ieee-cal15.pdf
reptar
A tool for computing, storing, and analyzing manuscript-scale computational chemistry and biology data
sst-external-element
Example External Element for SST to enable testing and as user sample
sst-macro
SST Macro Element Library
stjs-exercises
Code and exercises from Software Tools in JavaScript: https://third-bit.com/sdxjs/