A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
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Sep 29, 2024 - Python
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vasp-files
Here are 9 public repositories matching this topic...
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
python
python-library
python-script
python3
vasp
computational-chemistry
computational-physics
python-3
materials-science
computational-science
computational-materials
vasp-files
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Nov 2, 2024 - Python
Contains LAMMPS and VASP models used to compute nonbonded interaction parameters in Dewapriya and Miller, Extreme Mechanics Letters, vol. 44, 101238 (2021).
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Feb 24, 2021
Post-processing tool-set for ab-intio calculations using VASP.
material-design
fortran
vasp
density-functional-theory
calculations
scientific-computing
scientific
materials-science
nuclear-magnetic-resonance
nmr-spectroscopy
scientific-software
vasp-calculations
vasp-files
vasp-poscar
vasp-processing
ab-intio
hive-toolbox
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Jan 2, 2023
In this repository, you can find some tools designed to post-process the results of VASP simulations.
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Jun 7, 2024 - Python
Fortran code that convert xyz-file to POSCAR file for VASP calculation
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Dec 24, 2022 - Fortran
Scripts for data analysis and visualization in chemistry.
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Oct 10, 2022 - Jupyter Notebook
Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
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Apr 16, 2024 - Python
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
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Sep 16, 2021 - Python
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