Bonan Zhu's repositories
castepxbin
Reading binary files generated by CASTEP in Python
airss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searching
CellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.
aiida-atoms
Plugin for tracking structural transformations
aiida-common-workflows
A repository to collect ideas and first implementations for common workflow interfaces across materials science codes and plugins
aiida-core
The official repository for the AiiDA code
aiida-grouppathx
Organise data in AiiDA with a familiar file-system like way
aiida-vasp
A plugin to AiiDA for running simulations with VASP
airss-demo
Interactive examples of ab initio random structure searching (AIRSS) in browser via Binder.
airss-feedstock
A conda-smithy repository for airss.
castepinput
Light weight parsers and writers for CASTEP input files.
castepinput-feedstock
A conda-smithy repository for castepinput.
CiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
CiderPressLite
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
commonwf-oxides-scripts
Scripts to facilitate the common-workflow project on oxides
DFTK.jl
Density-functional toolkit
dojo-upf-trim
dojo-upf-trim
doped
Collection of Python modules & functions to perform and process solid-state defect calculations
hiphive-provenance
Example of saving provenance of hiphive fit using AiiDA
kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
mkdocs-rc-docs
Experimental Research Computing documentation generation using mkdocs
PackageCompiler.jl
Compile your Julia Package
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
zhubonan.github.io
My personal website hosted by GitHub pages build using Jekyll