Topic: "quasi-harmonic-approximation"
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.
Language: Python - Size: 21.9 MB - Last synced at: 4 months ago - Pushed at: 12 months ago - Stars: 66 - Forks: 15
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 7.05 MB - Last synced at: 3 days ago - Pushed at: 11 days ago - Stars: 52 - Forks: 8
MineralsCloud/qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Language: Python - Size: 3.05 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 30 - Forks: 15
geem-lab/overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
Size: 767 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 2
MineralsCloud/PyQHA.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
Language: Julia - Size: 234 KB - Last synced at: 30 days ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
MineralsCloud/QuasiHarmonicApprox.jl
A Julia version of https://github.com/MineralsCloud/qha (in progress)
Language: Julia - Size: 733 KB - Last synced at: 10 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0