Pinned Repositories
100days-ML-code
100天机器学习 （翻译+ 实操）
Ab-initio-tools
Set of tools that can help with the pre- and post-processing of first-principles calculations (primarily QE)
AICON2
AICON2: A program for calculating transport properties quickly and accurately
aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
ComputationalPhysics300
computational physics class taught at UNLV (Phys300)
EffectiveMass
Materials Studio (DMol3 and CASTEP) tools for calculating effective mass and electron density difference.
MD-Simulation--Gromacs
Gromacs MD Run from CHARMM-Gui and Results Analysis
VASProcar-Python-tools-VASP
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml). https://doi.org/10.5281/zenodo.6343960
wannierpy
Python Scripts to handle Wannier90 files
kcbhamu's Repositories
kcbhamu/EffectiveMass
Materials Studio (DMol3 and CASTEP) tools for calculating effective mass and electron density difference.
kcbhamu/wannierpy
Python Scripts to handle Wannier90 files
kcbhamu/Automted_QE
Set of Bash and Python scripts for automatization of Quantum ESPRESSO calculations.
kcbhamu/boltzTrap-extraction
Extracting Boltzrap data
kcbhamu/BondValenceGraphs
Basic scripts for constructing bond valence network representations of crystal structures and visualizing them
kcbhamu/CompoundSearch
A repo to help you find if a chemical formula is new or known
kcbhamu/DFT-Automation-Scripts
Various automation scripts for DFT codes on Blue Gene Q and SuperMIC
kcbhamu/DFTutilities
Just a collection of my small DFT utilities. Not for production purpose.
kcbhamu/eff_mass
a simple program to calculate the effective mass with the second derivative method
kcbhamu/effective_mass_tensor
kcbhamu/ElectronicLatticeMatch
Heteroepitaxial lattice matching for electronic applications.
kcbhamu/excitonwebsite
Visualize excitonic wavefunctions
kcbhamu/extract_table_from_pdf_file_using_R
kcbhamu/gnuplot
some gnuplot snippet
kcbhamu/ivtools
Software tools for processing and analyzing current-voltage data.
kcbhamu/ModeMap
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
kcbhamu/papers
Full data of our published papers
kcbhamu/periodic-table-plotter
Make periodic table map plots and pettifor-style trend plots.
kcbhamu/phonon_bandplot
This script would fix the band ordering problem in phonopy-bandplot.
kcbhamu/Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
kcbhamu/prima.py
Colorful band structures with Wien2k
kcbhamu/projected_band_structure
To plot elemental projected band structure for VASP
kcbhamu/python-for-scientists
The easy way to set up Python for a scientist.
kcbhamu/qediy
Python script for preparing Quantum Espresso pw.x input files.
kcbhamu/QEhandler
Python script to handle Quantum ESPRESSO files
kcbhamu/scipro-primer
Software and additional material for the book "A Primer on Scientific Programming with Python"
kcbhamu/SternheimerGW
The Sternheimer-GW code is a computational package for calculating and visualizing the dielectric and quasiparticle properties of materials.
kcbhamu/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
kcbhamu/TDSE
Computational Physics Project 5 - Time Dependent Schrodinger Equation
kcbhamu/Web-Scraping
Web scrapping job advertisements from Indeed