kcantosh's repositories
tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
Occupation-matrix-control-in-VASP
Occupation matrix control modification VASP
coursework
summer school coursework
w2k2016
Wien2k workshop (June 3-7, 2016)
PDielec
PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
tutorials
A set of ipython and c++ tutorials
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
dft_tools
Interface to DFT codes
awesome-deep-learning
A curated list of awesome Deep Learning tutorials, projects and communities.
elate
ELATE: Elastic tensor analysis
a_little_book_of_python_for_multivariate_analysis
A Little Book of Python for Multivariate Analysis
ORNL_CCSI_beamer
A recreation of ORNL's official CCSI PowerPoint theme for beamer.
AViz
Atomistic Simulation Vizualization software
triqs
a Toolbox for Research on Interacting Quantum Systems
ITensor
A C++ library for creating efficient and flexible physics simulations based on tensor product wavefunctions.
ising-model
Fit an Ising model with neural spike train data using Minimum Probability Flow Learning. Based on code from Jascha Sohl-Dickstein.
DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
courses
Course materials for the Data Science Specialization: https://www.coursera.org/specialization/jhudatascience/1
VASPsol
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/
charged-defects
charged defect analysis
legendbuddy
A tool for quickly making legends for CartoDB maps
ascii-phonons
Blender extensions for illustrations of phonons
VASP-Elastic
Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities
zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
xrdsimpy
Simulate X-ray powder diffraction (xrd) peak for a atomic model
tiKit
Resources for topological insulator calculations
TD-DFT
Time dependent DFT post processing scripts for Quantum Espresso & ce-tddft output files
CREST
The Charge Reservoir Electrostatic Sheet Technique wrapper program