https://github.com/elcorto/pwtools

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.

ase cp2k cpmd kernel-regression kernel-ridge-regression lammps molecular-dynamics multivariate-regression parameter-sweep polynomial-regression postprocessing preprocessing python quantum-espresso quasi-harmonic-approximation radial-basis-function radial-distribution-function radial-pair-correlation-function sqlite

Last synced: 14 Oct 2025

https://github.com/elcorto/psweep

Loop like a pro, make parameter studies fun.

computational-experiment dask dask-distributed dask-jobqueue database pandas parameter-estimation parameter-scan parameter-search parameter-study parameter-sweep python

Last synced: 17 Jun 2025

https://github.com/eviatarbach/parasweep

Utility for facilitating parallel parameter sweeps

parameter-sweep python

Last synced: 18 Jan 2026

https://github.com/davidenunes/param-sweeper

A Parameter Sweeping Utility Library

combinations java parameter parameter-sweep sweeper

Last synced: 17 May 2026

https://github.com/unixjunkie/par

Execute shell commands in a parallel and/or distributed way

bag-of-tasks command-line-tool distributed-computing parallel-computing parameter-sweep python-program

Last synced: 14 Apr 2025

https://github.com/watertap-org/parameter-sweep

idaesplus parameter-sweep pyomo

Last synced: 21 Jan 2026

https://github.com/astro-tools/gmat-sweep

Run parameter sweeps and Monte Carlo dispersions over GMAT missions in parallel from Python.

aerospace astrodynamics dask gmat gmatpy joblib mission-analysis monte-carlo nasa-gmat pandas parallel parameter-sweep python ray reproducibility

Last synced: 09 May 2026