Add two thermodynamics functions, one new calculation option and some modification

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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Closed underhill1886 closed 6 years ago

underhill1886 commented 6 years ago

Following features are found useful when building my interpolation script:

Fix the alpha(T, V) function proposed in #48. Now alpha(T, V) and gamma(T, V) can be correctly calculated.
Add a new calculation option 'S' : 's_tv_ry'.
Increase the data accuracy for the qha output. Now the float number has 16 digits after decimal point.
For some thermodynamic properties, the runner.py can now export X(T, V) or X(T, P) based on their attribute names.

singularitti commented 6 years ago

We now have new ways of implementing writers on development HEAD, please turn to @chazeon to help to resolve conflicts.

singularitti commented 6 years ago

This does not need to be done immediately, take your time.