Yi Yao's repositories
cp2k_wfn_reader
a python module to read and write cp2k wavefunction files
boltztrap2_aims_utils
pymatgen Boltztrap2 interface with FHI-aims
elastool_aims
ElasTool for FHI-aims
yaoyi92.github.io
Yi Yao's personal website
awesome-tensorflow
TensorFlow - A curated list of dedicated resources http://tensorflow.org
cms-python-dev
MolSSI training example project
Competitive-Programming
My own templates and implementation of important algorithms and data structures for competitive programming
EAM_liquid_Hg
EAM potential for liquid Hg Belashchenko_2013 in lammps eam.alloy format
elastool
A toolkit for automatic calculation and analysis of elastic constants
enumerate-expressions
Enumerate expressions with n variables without repetition
LeetCode
This repository contains the solutions and explanations to the algorithm problems on LeetCode. Only medium or above are included. All are written in C++/Python and implemented by myself. The problems attempted multiple times are labelled with hyperlinks.
leetcode_templates
My templates
mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
molssidevops
This is an example repo for the MolSSI Bootcamp, July 9-10, 2018
MP2D
A program for calculating the MP2D dispersion energy.
PlotDigitizer
Python3 app to digitize plot (Under developement)
qball
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
qbox-public
Qbox public repository
scf-xn-testsuite
Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
TensorFlow-Examples
TensorFlow Tutorial and Examples for Beginners with Latest APIs
transport_property_data
Data collection for transport properties of materials with the focus on the electrical conductivity on semiconductors for now.