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RadonPy
RadonPy RadonPy
21
153
bsd-3-clause
4
RadonPy is a Python library to automate physical property calculations for polymer informatics.
psi4 rdkit lammps polymer modeling simulation data-science materials-science data-driven-design molecular-dynamics polymer-simulation polymer-informatics materials-informatics high-throughput-computing molecular-dynamics-simulation
Created 2022-03-17
108 commits to develop branch, last one about a year ago
QChASM
AaronTools.py QChASM
8
45
gpl-3.0
4
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
926 commits to master branch, last one 2 days ago