From 4b2dd2608b7b5ab03e8a99ea44b5e87bd9c208f3 Mon Sep 17 00:00:00 2001 From: Prashanti Shahi Date: Sun, 26 Apr 2026 23:45:58 +0530 Subject: [PATCH] Add VASP Input Generator and QE Input Generator --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 16f6738..313be82 100644 --- a/README.md +++ b/README.md @@ -61,6 +61,7 @@ Contributions are very welcome - please follow the [guidelines](CONTRIBUTING.md) - [Pymatgen](https://pymatgen.org) - A robust, open-source **Python** library for materials analysis. [![Github Stars](https://img.shields.io/github/stars/materialsproject/pymatgen?style=social)](https://github.com/materialsproject/pymatgen) - [Pymatviz](https://github.com/janosh/pymatviz) - A toolkit for visualizations in materials informatics. [![Github Stars](https://img.shields.io/github/stars/janosh/pymatviz?style=social)](https://github.com/janosh/pymatviz) - [pymks](https://pymks.org) - Materials Knowledge System (**Python**). [![Github Stars](https://img.shields.io/github/stars/materialsinnovation/pymks?style=social)](https://github.com/materialsinnovation/pymks) +- [QE Input Generator](https://github.com/ShahiDDU/qe-input-generator) - Free web-based GUI for generating Quantum ESPRESSO `pw.x` input files — SCF, bands, relaxation, DFT+U, SOC — with pseudopotential upload, manual k-point editor, and ZIP/tar.gz download (**Python/Streamlit**). [![Github Stars](https://img.shields.io/github/stars/ShahiDDU/qe-input-generator?style=social)](https://github.com/ShahiDDU/qe-input-generator) - [QMForge](https://sourceforge.net/projects/qmforge/) - **Python** framework and GUI for analyzing results of quantum chemistry codes. - [QMflows](https://github.com/SCM-NV/qmflows) - **Python** library for input generation and task handling in computational chemistry. [![Github Stars](https://img.shields.io/github/stars/SCM-NV/qmflows?style=social)](https://github.com/SCM-NV/qmflows) - [qmpy](https://pythonhosted.org/qmpy) - **Python** backend creating and running the Open Quantum Materials Database. [![Github Stars](https://img.shields.io/github/stars/wolverton-research-group/qmpy?style=social)](https://github.com/wolverton-research-group/qmpy) @@ -70,6 +71,7 @@ Contributions are very welcome - please follow the [guidelines](CONTRIBUTING.md) - [SuperCon2](https://github.com/lfoppiano/supercon2) - A user interface for curating Superconductors materials and properties extracted by [grobid-superconductors](https://github.com/lfoppiano/grobid-superconductors) - [SLAMD](https://github.com/BAMresearch/WEBSLAMD) - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (**Python/javascript**). [![Github Stars](https://img.shields.io/github/stars/BAMresearch/WEBSLAMD?style=social)](https://github.com/BAMresearch/WEBSLAMD) - [tilde](https://github.com/tilde-lab/tilde) - **Python** framework for ab initio data repositories. [![Github Stars](https://img.shields.io/github/stars/tilde-lab/tilde?style=social)](https://github.com/tilde-lab/tilde) +- [VASP Input Generator](https://github.com/ShahiDDU/vasp-input-generator) - Free web-based GUI for generating VASP input files (INCAR, POSCAR, KPOINTS, POTCAR) — SCF, relaxation, HSE06, DFT+U, SOC, band structure, MD — deployable on Streamlit Community Cloud (**Python/Streamlit**). [![Github Stars](https://img.shields.io/github/stars/ShahiDDU/vasp-input-generator?style=social)](https://github.com/ShahiDDU/vasp-input-generator) - [XenonPy](https://github.com/yoshida-lab/XenonPy) - A Python library that implements a comprehensive set of machine learning tools for materials informatics. [![Github Stars](https://img.shields.io/github/stars/yoshida-lab/XenonPy?style=social)](https://github.com/yoshida-lab/XenonPy) - [xtal2png](https://github.com/sparks-baird/xtal2png) - **Python** package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models. [![Github Stars](https://img.shields.io/github/stars/sparks-baird/xtal2png?style=social)](https://github.com/sparks-baird/xtal2png)