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aces

A wrapper for many computational codes of thermal conductivity

awesome-cheatsheets

超级速查表 - 编程语言、框架和开发工具的速查表，单个文件包含一切你需要知道的东西 :zap:

boltztrap2-feedstock

A conda-smithy repository for boltztrap2.

boltztrap2-scripts

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

cp2k_tools

Codes for preparing/postprocessing CP2K input/output files

empirical_thermal_conductivity

Estimate the thermal conductivity using empirical models

equation_and_codebox

Microsoft Word VSTO Add-In，可以插入带编号的公式和代码

gruneisen-formula

Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.

hello-world

Only for learning

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

mdcthermalc

A software to calculate thermal conductivity quickly and accurately

phono3py

A simulation package of phonon-phonon interaction related properties

phono3py-power-tools

Tools for Phono(3)py power users.

phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

phonopy

Phonon code

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

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.

rdf

A code to compute the radial distribution function

scripts-compchem

A set of scripts I have written for dealing with computational chemistry data from phonopy, phono3py, boltztrap, etc. packages.

spin-texture-vasp

Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures

thermal-conductivity

Calculating thermal conductivity

thermocepstrum

Code to compute thermal conductivity through cepstral analysis of heat flux time series.

thermoplotter

A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.

transopt

The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).