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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 so...
ase
cp2k
cpmd
lammps
python
sqlite
preprocessing
postprocessing
parameter-sweep
quantum-espresso
kernel-regression
molecular-dynamics
polynomial-regression
radial-basis-function
kernel-ridge-regression
multivariate-regression
quasi-harmonic-approximation
radial-distribution-function
radial-pair-correlation-function
Created
2016-02-05
1,393 commits to master branch, last one 4 months ago