Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and analysis.
☆13Dec 15, 2014Updated 11 years ago
Alternatives and similar repositories for ScriptsForVASP
Users that are interested in ScriptsForVASP are comparing it to the libraries listed below
Sorting:
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 8 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 4 years ago
- LAMMPS configuration files☆13Jan 11, 2017Updated 9 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆14Updated this week
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 7 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 2 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Jun 26, 2025Updated 8 months ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A Python suite for manipulating VASP input and output☆49Nov 6, 2025Updated 3 months ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Aug 4, 2024Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- A collection of crystal structures from first-principles simulations☆37Apr 9, 2020Updated 5 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆35Dec 8, 2022Updated 3 years ago
- Tools for Phono(3)py power users.☆35Oct 23, 2023Updated 2 years ago
- Materials Science Scripts☆13Aug 28, 2025Updated 5 months ago
- 北京科技大学材料学院材科专业课程资料☆16Feb 29, 2024Updated 2 years ago
- New ASE compliant Python interface to VASP☆144Jan 31, 2026Updated 3 weeks ago
- Interface to DFT codes. Supported by the Flatiron Institute.☆42Feb 19, 2026Updated last week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Feb 3, 2024Updated 2 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 3 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month
- Jupyter Notebooks for Molecular Dynamics☆42Jul 13, 2025Updated 7 months ago
- Suite for Analysis of Molecular Simulations☆11Aug 28, 2025Updated 6 months ago
- A collection of python and bash scripts for various bioinformatics-related tasks☆12Sep 19, 2024Updated last year
- ☆10Aug 28, 2024Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- A C++ software tool for generating and analyzing model bulk heterojunction morphologies in a parallel computing environment☆11Nov 27, 2020Updated 5 years ago
- A python module to read binary data files by JEOL's Analysis Station software.☆14Apr 8, 2025Updated 10 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- ☆11Aug 29, 2022Updated 3 years ago