kcbhamu's repositories
EffectiveMass
Materials Studio (DMol3 and CASTEP) tools for calculating effective mass and electron density difference.
Automted_QE
Set of Bash and Python scripts for automatization of Quantum ESPRESSO calculations.
boltzTrap-extraction
Extracting Boltzrap data
BondValenceGraphs
Basic scripts for constructing bond valence network representations of crystal structures and visualizing them
CompoundSearch
A repo to help you find if a chemical formula is new or known
DFT-Automation-Scripts
Various automation scripts for DFT codes on Blue Gene Q and SuperMIC
DFTutilities
Just a collection of my small DFT utilities. Not for production purpose.
eff_mass
a simple program to calculate the effective mass with the second derivative method
ElectronicLatticeMatch
Heteroepitaxial lattice matching for electronic applications.
excitonwebsite
Visualize excitonic wavefunctions
gnuplot
some gnuplot snippet
ivtools
Software tools for processing and analyzing current-voltage data.
ModeMap
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
papers
Full data of our published papers
periodic-table-plotter
Make periodic table map plots and pettifor-style trend plots.
phonon_bandplot
This script would fix the band ordering problem in phonopy-bandplot.
Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
prima.py
Colorful band structures with Wien2k
projected_band_structure
To plot elemental projected band structure for VASP
python-for-scientists
The easy way to set up Python for a scientist.
qediy
Python script for preparing Quantum Espresso pw.x input files.
QEhandler
Python script to handle Quantum ESPRESSO files
scipro-primer
Software and additional material for the book "A Primer on Scientific Programming with Python"
SternheimerGW
The Sternheimer-GW code is a computational package for calculating and visualizing the dielectric and quasiparticle properties of materials.
supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
Web-Scraping
Web scrapping job advertisements from Indeed