A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
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Apr 27, 2025 - Python
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vasp-processing
Here are 10 public repositories matching this topic...
VASP Integrated Supporting Environment
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Jun 17, 2025 - Python
Codes for automating standard VASP and VASP-related calculations.
materials vasp molecular-simulation surfaces grain-boundaries vasp-calculations vasp-processing atomistic
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Jan 14, 2025 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
python machine-learning molecular-dynamics phonons phonopy vasp density-functional-theory spectroscopy raman molecular-dynamics-trajectories polarizability vibrational-analysis graph-neural-networks vasp-calculations raman-spectroscopy molecular-dynamics-analysis raman-spectra vasp-processing raman-cross-section raman-spectrum
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Oct 6, 2025 - Python
A web app to help create POSCAR and INCAR files for VASP
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Dec 14, 2024 - Python
Code to create EC interface calculations with VASP and extract data
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Oct 23, 2024 - Python
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
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Mar 10, 2024 - Python
Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.
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Mar 29, 2024 - Python
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
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May 12, 2025 - Python
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