quantum-chemistry-automation
There are 2 repositories under quantum-chemistry-automation topic.
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language:Python 43- Language:Python 40
- SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
Language:Python 22 AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Language:Perl 15caprilesport / gedent
Computational chemistry template-based input generator
Language:Rust 5lcmd-epfl / marc
A tool to select a subset of most representative conformers from a large conformational ensemble.
Language:Python 5icredd-cheminfo / RePathDB
Reaction Pathway Database
Language:Python 2A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.
Language:Python 0
