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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 3 months ago
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft
psi4
rrho
python
compchem
gaussian
catalysis
ir-spectra
thermochemistry
dft-calculations
quantum-chemistry
steric-parameters
sterimol-parameters
vibrational-entropies
orca-quantum-chemistry
computational-chemistry
density-functional-theory
quantum-chemistry-automation
quasi-harmonic-approximation
Created
2019-06-05
914 commits to master branch, last one 17 hours ago