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quasi-harmonic-approximation

Here are 6 public repositories matching this topic...

elcorto / pwtools

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

Updated Aug 28, 2023
Python

QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

python dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation catalysis orca-quantum-chemistry steric-parameters sterimol-parameters rrho dft-calculations quantum-chemistry-automation ir-spectra

Updated May 24, 2024
Python

MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

python3 scientific-computing phonon ab-initio thermodynamic-properties quasi-harmonic-approximation

Updated Feb 18, 2024
Python

geem-lab / overreact-data

Data used for testing overreact. Includes data related to a manuscript in preparation.

python library chemistry computational-chemistry compchem chemical-kinetics thermochemistry vibrational-entropies overreact quasi-harmonic-approximation catalysis quasi-harmonic chemical-kinetics-simulator rrho computational-chemistry-logfiles

Updated Feb 16, 2023

MineralsCloud / PyQHA.jl

A Julia-Python interface of https://github.com/MineralsCloud/qha

python ffi ffi-wrapper solid-state-physics materials-science julia-package quasi-harmonic-approximation first-principles-calculations

Updated Sep 9, 2023
Julia

MineralsCloud / QuasiHarmonicApprox.jl

A Julia version of https://github.com/MineralsCloud/qha (in progress)

scientific-computing phonon ab-initio julia-package thermodynamic-properties quasi-harmonic-approximation

Updated May 6, 2024
Julia

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