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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Use least-square fitting in polynomial fitting #82

Closed chazeon closed 3 years ago

chazeon commented 3 years ago

High-order (larger than three) EoS fitting sometimes fails, this could be caused by incorrect implementations of the polynomial fitting functionalities.

Proposed Changes