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
sqlite
molecular-dynamics
lammps
preprocessing
quantum-espresso
polynomial-regression
cp2k
multivariate-regression
radial-basis-function
kernel-regression
postprocessing
radial-distribution-function
ase
parameter-sweep
kernel-ridge-regression
quasi-harmonic-approximation
cpmd
radial-pair-correlation-function
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Updated
Jul 30, 2024 - Python