Pinned Repositories
ase_tools
Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
Fixed_Coordinates
A simple script to fix the coordinates of specified atoms in the POSCAR format file, allowing to constraint the motion of these atoms during simulations in VASP.
mpiPyMC
A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.
Periodic_NBO
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
pure-bash-bible
📖 A collection of pure bash alternatives to external processes.
STM_2DScan
STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.
UppASD
The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.
VASPIN_GEN
A script to generate VASP input files including INCAR, KPOINTS, POTCAR and vasp_job.sh script.
ShuangLeung's Repositories
ShuangLeung/STM_2DScan
STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.
ShuangLeung/VASPIN_GEN
A script to generate VASP input files including INCAR, KPOINTS, POTCAR and vasp_job.sh script.
ShuangLeung/Fixed_Coordinates
A simple script to fix the coordinates of specified atoms in the POSCAR format file, allowing to constraint the motion of these atoms during simulations in VASP.
ShuangLeung/ase_tools
Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
ShuangLeung/mpiPyMC
A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.
ShuangLeung/Periodic_NBO
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
ShuangLeung/pure-bash-bible
📖 A collection of pure bash alternatives to external processes.
ShuangLeung/UppASD
The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.