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MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
https://mineralscloud.github.io/qha/
GNU General Public License v3.0
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Feature/bfm #27

Closed tianqin91 closed 6 years ago

tianqin91 commented 6 years ago

New functions are proposed to perform 3rd-5rd BM order fitting, looks good. bfm is easier to read. At this moment, bmf and bfm are both used. bmf and bmf_all_t will be removed later if more testing shows the results from bfm and bfm_all_t agrees with previews calculation.