Bonan Zhu's repositories
aiida-vasp
A plugin to AiiDA for running simulations with VASP
zhubonan.github.io
My personal website hosted by GitHub pages build using Jekyll
parsevasp
A general parser for VASP
aiida-workgraph
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
airss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searching
aiida-grouppathx
Organise data in AiiDA with a familiar file-system like way
castepxbin
Reading binary files generated by CASTEP in Python
aiida-common-workflows
A repository to collect ideas and first implementations for common workflow interfaces across materials science codes and plugins
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
doped
Collection of Python modules & functions to perform and process solid-state defect calculations
EDDPotentials.jl
A Julia package that implements the Ephemeral data derived potentials (EDDP).
CastepReader.jl
Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.
atomate2
atomate2 is a library of computational materials science workflows
CellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.
CiderPressLite
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
castepinput
Light weight parsers and writers for CASTEP input files.
CiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
dojo-upf-trim
dojo-upf-trim
kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
mkdocs-rc-docs
Experimental Research Computing documentation generation using mkdocs
aiida-core
The official repository for the AiiDA code
castepinput-feedstock
A conda-smithy repository for castepinput.
DFTK.jl
Density-functional toolkit