Bonan Zhu's Projects
Reading binary files generated by CASTEP in Python
Package providing base types for representing/manipulating periodic crystal structures.
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
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 collection of scripts to help with general comp chem hpc work
An upcoming Matrix-Slack puppeting bridge
Experimental Research Computing documentation generation using mkdocs
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
Non-Negative Least Squares and Quadratic Program solver in Julia
Official Repository of the Optados code
Compile your Julia Package
The leading native Python SSHv2 protocol library.
A general parser for VASP
A simulation package of phonon-phonon interaction related properties
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.