QiaoLin-Yang's repositories
aces
A wrapper for many computational codes of thermal conductivity
awesome-scientific-computing
:sunglasses: Curated list of awesome software for numerical analysis and scientific computing
cgal
The public CGAL repository, see the README below
dpgen
The deep potential generator
empirical_thermal_conductivity
Estimate the thermal conductivity using empirical models
epw-school-2021
2021 Virtual School on Electron-Phonon Physics and the EPW code
jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
JKGModel
Studies of the J-K-Gamma model on triangular lattice
lindemann-1
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
LobsterPy
Package to automatically analyze Lobster runs
material_simulation_scripts
Useful scripts for material simulation software & pkgs
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
perturbo-examples-light
Examples of Perturbo input files without the outputs and HDF5 files.
phoebe
A high-performance framework for solving phonon and electron Boltzmann equations
PhononIrep
A phonon irreducible representations calculator
PolaronMobility.jl
Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaron observables.
Python
All Algorithms implemented in Python
quantum-honeycomp
Package to perform tight binding calculation in tight binding models, with a friendly user interface
shci
Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
siman
Manager for first-principles calculations
TBmodels
A tool for creating and manipulating tight-binding models.
vasp
New ASE compliant Python interface to VASP
VASP-plot-modes
Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
VaspVib2XSF
Visualize vibrational modes from VASP calculations