James E T Smith's Projects
A fake carpentries-style workshop on pybind11
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
A very brief and practical intro to CMake
Implementation and testing of algorithms, mostly from "The Algorithm Design Manual 2nd Ed." by Steven S. Skiena.
Build Scripts for Mac and Linux
Python based software to calculate thermodynamic properties of molecules and rate coefficients of reactions.
Parsers and algorithms for computational chemistry logfiles
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
This action checks if the source code matches the .clang-format file.
Python Module Development
A bare bones repo for storing all of the conda env files I use
A cookiecutter template for a mixed Python and C++ project
:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.
Fast and full-featured Matrix Market I/O library for C++ and Python
Fast-randomized iteration for coupled cluster.
A sandbox for implementing a test framework for GraphBLAS.
Geometry optimization code that includes the TRIC coordinate system
Graph500 reference implementations
SuiteSparse:GraphBLAS: graph algorithms in the language of linear algebra. For production: (default) STABLE branch. Code development: (non-default) MASTER branch. video intro: https://youtu.be/Tj5y6d7FegI .
Green's functions using PySCF
Open source stochastic quantum chemistry
Scripts and input files for generating the data in the HCI gradients paper.
Lesson materials for an Introduction to High Performance Computing in the tradition of Software Carpentry
Add-on package to ITensors.jl for chemistry.