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Bonan Zhu's Projects

castepxbin icon castepxbin

Reading binary files generated by CASTEP in Python

cellbase.jl icon cellbase.jl

Package providing base types for representing/manipulating periodic crystal structures.

conda icon conda

OS-agnostic, system-level binary package manager and ecosystem

disk-objectstore icon disk-objectstore

An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server

disp icon disp

Distribute and manage crystal structure prediction workloads

doped icon doped

Collection of Python modules & functions to perform and process solid-state defect calculations

eddp.jl icon eddp.jl

A Julia package that implements the Ephemeral data derived potentials (EDDP).

fftw.jl icon fftw.jl

Julia bindings to the FFTW library for fast Fourier transforms

hgignore-to-gitignore icon hgignore-to-gitignore

A perl script to convert .hgignore files to .gitignore format - well, it has a go.. it's not perfect!

kgrid icon kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

mkdocs-rc-docs icon mkdocs-rc-docs

Experimental Research Computing documentation generation using mkdocs

monty icon monty

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.

nnls.jl icon nnls.jl

Non-Negative Least Squares and Quadratic Program solver in Julia

optados icon optados

Official Repository of the Optados code

paramiko icon paramiko

The leading native Python SSHv2 protocol library.

phono3py icon phono3py

A simulation package of phonon-phonon interaction related properties

pymatgen icon pymatgen

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.

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