Lily Wang's repositories
compile-settings
Installation notes for computational chemistry packages
text-framing
Make cute framed, centered text headers.
Catch2
A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)
chemper
Repository for Chemical Perception Sampling Tools
cmiles
Generate canonical molecule identifiers for quantum chemistry database
distopia
trying out SSE instructions for faster distance calculations
jekyll-theme-chirpy
A minimal, sidebar, responsive web design Jekyll theme, focusing on text presentation.
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
MDAnalysisData
Access to data for workshops and extended tests of MDAnalysis.
my-mac-env
I'll be sad without these
openff-qcsubmit
Automated tools for submitting molecules to QCFractal
ParmEd
Parameter/topology editor and molecular simulator
PhysNet
Code for training PhysNet models
pmda
Parallel algorithms for MDAnalysis
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
QCPortal
A client interface to the QCArchive Project (read-only image of QCFractal)
seaborn
Statistical data visualization using matplotlib
tidynamics
A tiny package to compute the dynamics of stochastic and molecular simulations