scalable molecular simulation
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Updated
Aug 9, 2024 - Python
scalable molecular simulation
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Python tool to manipulate Gaussian cube files
Toolkit using the Atomistic Simulation Environment (ASE)
Analysis tools for CP2K and other simulation software
A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
A package for converting CP2K input files into PLAMS-compatible dictionaries.
Package for extracting the data from cp2k program, which was well known as tool for ab initio molecular dyanmics.
A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).
AiiDA plugin for Bader charge analysis
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