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conda-forge.org : 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.
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purl: pkg:conda/pwtools
Keywords: 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
License: BSD-3-Clause
Latest release: over 2 years ago
First release: about 4 years ago
Stars: 49 on GitHub
Forks: 8 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 25 days ago