Welcome to My Coding Portfolio

Automating File Organizing:

VASP:

• Convert_from_direct-to-cartesian-and-vice-versa: It can be easily done with VESTA.
• Finding distance between two atom with POSCAR/CONTCAR: Finding distance between two atom with POSCAR/CONTCAR (It can be easily done with VESTA/ XCRYSDEN)
• Plotting band structure along with Klables
• CatPOSCAR: Concatenating two POSCAR/ CONTCAR file with same lattice parameters
• Convert-axis: Converting axis of structure with POSCAR/CONTCAR files
• DOS
• md plots: This can plot any two quantities from output of MD.
• Utility code-1 : Pure python can be used for doping of atoms with required specifications
• Utility code-2 : Pure python can be used for doping of atoms with required specifications taking some inputs from file

Gaussian:

Phonopy/Phono3py/ShengBTE/Boltztrap:

Bash scripts: