RadonPy is a Python library to automate physical property calculations for polymer informatics.
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Updated
Dec 26, 2023 - Python
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
RESP with inter- and intra-molecular constraints in Psi4.
SAPT energy calculator built using MDAnalysis and Psi4
Conformer searching package.
Combining Psi4 and Julia for education and development.
An optimizer for quantum chemical calculation including artificial force induced reaction method
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
A Psi4 plugin for https://github.com/berquist/libresponse
Batch job processor for Psi4 (Windows).
Psi4 Tutorial for Beginners.
Quant Chem python scripts using PSI4 and RdKit
A simple ASE calculator for psi4
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