A Python suite for manipulating VASP input and output
☆54Mar 28, 2026Updated 7 months ago
Alternatives and similar repositories for vasppy
Users that are interested in vasppy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 8 months ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Sep 10, 2025Updated last year
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 7 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆60May 23, 2026Updated 5 months ago
- A general parser for VASP☆16Oct 26, 2026Updated last week
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Oct 23, 2026Updated last week
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- A plugin to AiiDA for running simulations with VASP☆66Updated this week
- ☆62Jul 19, 2022Updated 4 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 years ago
- ☆79Jun 17, 2026Updated 4 months ago
- Manipulating VASP files with Python.☆303May 15, 2026Updated 5 months ago
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated 3 weeks ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- Calculate parity of a k point using WAVECAR☆11Oct 10, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- A collection of examples for running different types of VASP calculations.☆36Oct 30, 2016Updated 10 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- ☆83Oct 18, 2026Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated 5 months ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 6 years ago
- The official AiiDA plugin for Phonopy☆24Aug 17, 2026Updated 2 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Updated this week
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated 2 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆111May 23, 2026Updated 5 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆295Apr 27, 2026Updated 6 months ago