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/ComputationalPhysics300
computational physics class taught at UNLV (Phys300)
kcbhamu/bandup
BandUP: Band Unfolding code for Plane-wave based calculations
kcbhamu/cs205_spring2020
ab initio phonon calculation 2D material
kcbhamu/dft-book-espresso
New version of dft-book for Quantum Espresso
kcbhamu/DFT_QE_beginner_tutorial
Esercitazioni DFT con quantum espresso
kcbhamu/dfttk
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
kcbhamu/ENVISIoN
Electron visualization tool and toolkit based on Inviwo
kcbhamu/espresso-automation-scripts
Scripts for Quantum Espresso Automation
kcbhamu/httk
High-Throughput Toolkit
kcbhamu/LearnQE
Learn Quantum Espresso
kcbhamu/Phono3py-Power-Tools
Tools for Phono(3)py power users.
kcbhamu/Phono3py_qe
Lattice thermal conductivity of Si
kcbhamu/pyelastic
a code for elastic
kcbhamu/pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
kcbhamu/PyXtal
A code to generate crystal structure
kcbhamu/qe-lab
Quantum ESPRESSO processing tool
kcbhamu/qe_unfolding
band unfolding using quantum espresso
kcbhamu/qekit
Quantum Espresso toolkit, no more labour work.
kcbhamu/QEscripts
Helper scripts for working withe Quantum Espresso
kcbhamu/qsymm
kcbhamu/Quantum-Espresso-DOP
Calculations done under DOP using Quantum Espresso
kcbhamu/quantum_espresso_tools
Tools for running calculations in quantum espresso
kcbhamu/quantum_espresso_tutorials
Scripts and tutorials for Quantum Espresso DFT package
kcbhamu/seekpath
A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
kcbhamu/siesta_tutorials
Scripts and tutorials for SIESTA/TRANSIESTA DFT+NEGF package
kcbhamu/SlabMaker
Build slab models for crystal surfaces.
kcbhamu/sumo
Heavyweight plotting tools for ab initio calculations
kcbhamu/SupercellPy
Read Quantum ESPRESSO pw.x input file and generate input file of supercell with given frozen phonon displaecement
kcbhamu/thermo_pw
Ab-initio computation of material properties
kcbhamu/W2kPlotter
a python program to plot band structure and density of states from Wien2k output files