dev-zero / cp2k-tools
DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
☆25Updated 5 years ago
Alternatives and similar repositories for cp2k-tools:
Users that are interested in cp2k-tools are comparing it to the libraries listed below
- ☆36Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- quick analysis of vasp calculation☆35Updated 9 months ago
- ☆25Updated 2 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated last month
- ☆66Updated last year
- A code to compute the radial distribution function☆20Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆41Updated 6 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 10 months ago
- ASE interface for fully constant potential with VASP☆31Updated 4 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆27Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- high dimensional neural network potential☆21Updated 2 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆53Updated 5 years ago
- Visualize vibrational modes from VASP calculations☆39Updated last month
- Tools for Phono(3)py power users.☆32Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆22Updated 2 weeks ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- ☆20Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week