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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Deprecate 'config_degeneracy.txt' and its references #6

Closed singularitti closed 6 years ago

singularitti commented 6 years ago

We use 'config_degeneracy.txt' for our very first version, but it requires user to prepare one more file, i.e., 'config_degeneracy.txt', for multi-configuration calculation. But it is actually unnecessary. In this pull request, I implemented a way to store what used to be in 'config_degeneracy.txt' in 'settings.yaml', using the YAML dictionary syntax. This pull request also contains formatting for 'settings.yaml'.