Wei Li's repositories

allanlab

Allan Lab website

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dfttools

A python library to parse, operate and present datasets generated by density functional theory codes

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maptool

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

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openmx-hks

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

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Project_Libra_CP2K

This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64

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PyChemia

Python Materials Discovery Framework

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pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

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pyprocar

A Python library for electronic structure pre/post-processing

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pyWannier90

A Wannier90 python interface for VASP and PySCF

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q-e

Mirror of the Quantum ESPRESSO repository

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qmflows

This library tackles the construction and efficient execution of computational chemistry workflows

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research-group-web

a template for research group sites

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scripts

Various small scripts

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solcore5

A multi-scale, python-based library for the modelling of solar cells and semiconductor materials

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Surface_Hopping

FSSH, IESH etc.

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Tutorials_CP2K

Tutorials on CP2K calculations

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Tutorials_Libra

Tutorials showcasing various capabilities of Libra

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weili2.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

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