Bonan Zhu's Projects
A conda-smithy repository for castepinput.
Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.
Reading binary files generated by CASTEP in Python
Package providing base types for representing/manipulating periodic crystal structures.
Crystal graph convolutional neural networks for predicting material properties.
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
Scripts to facilitate the common-workflow project on oxides
Your best CLI generator in JuliaLang
The application builder of Comonicon.jl
OS-agnostic, system-level binary package manager and ecosystem
Density-functional toolkit
An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server
Distribute and manage crystal structure prediction workloads
dojo-upf-trim
Collection of Python modules & functions to perform and process solid-state defect calculations
A Julia package that implements the Ephemeral data derived potentials (EDDP).
Julia bindings to the FFTW library for fast Fourier transforms
The Fireworks Workflow Management Repo.
Julia support for reading/writing Fortran unformatted files
A perl script to convert .hgignore files to .gitignore format - well, it has a go.. it's not perfect!
Example of saving provenance of hiphive fit using AiiDA
Julia extension for Visual Studio Code
Documentation for the julia VS Code extension
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
A Python package for estimating diffusion properties from molecular dynamics simulations.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
A collection of scripts to help with general comp chem hpc work
An upcoming Matrix-Slack puppeting bridge
Experimental Research Computing documentation generation using mkdocs