/tools/pwtools
pwtools
elcorto/pwtools
summary
pwtools is a Python package designed for pre- and postprocessing of atomistic calculations, primarily focused on software like Quantum Espresso, CPMD, CP2K, and LAMMPS. It includes powerful parsers and data types for managing calculation data, facilitating molecular simulations and analyses.
description
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.
topics
pythonsqlitequantum-espressolammpsasecp2kcpmdpostprocessingpreprocessingquasi-harmonic-approximationparameter-sweepradial-basis-functionkernel-regressionkernel-ridge-regressionmultivariate-regressionpolynomial-regressionradial-distribution-functionmolecular-dynamicsradial-pair-correlation-function
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