Matgenix / turbomoleioLinks
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
☆21Updated 8 months ago
Alternatives and similar repositories for turbomoleio
Users that are interested in turbomoleio are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- ☆23Updated this week
- Gauge-including magnetically induced currents.☆30Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Computational Chemistry Input Generator☆50Updated this week
- Many-body dispersion library☆56Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 2 months ago
- A Computational Chemistry DataBase☆43Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Python program for aggregation and reaction☆22Updated last year
- Geometrical Counter-Poise Correction☆12Updated 10 months ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- Python tool to manipulate Gaussian cube files☆47Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 4 months ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Updated this week
- Tracking citations of atomistic simulation engines☆24Updated this week
- AiiDA tutorials web site☆24Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆33Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- Library for Crystal Symmetry in Rust☆57Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week