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MineralsCloud
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Hello QHA developers, I would like to use QHA to get thermodynamic properties for the mineral tourmaline (trigonal). I am a complete novice to the subject to i apologies if...
Use [`poetry`](https://poetry.eustace.io/docs/) to generate a `pyproject.toml`. Fix dependencies versions on every build.
Sometimes the QE outputs of phonon frequencies have a lot of imaginary frequencies. If they are too large, it will merge with the previous number. ``` 0.300000 0.291188 0.276701 -2471.6424-2400.9590-1460.5687-1267.3818...
The population of each configuration multi-configuration could be calculated according to the partition function of each phase: $$ n_j(V, T) = Z_j(V, T) / \sum_j Z_j(V, T) $$ where the...
I just found that what we used before, i.e., [`bigfloat.precision(self.precision)`](https://github.com/MineralsCloud/qha/blob/4ec7fc2e44b6d60a86641838959c6a1e743df032/qha/multi_configurations/different_phonon_dos.py#L146), equivalent to [`bigfloat.Context(precision=self.precision)`](https://pythonhosted.org/bigfloat/reference/index.html?highlight=precision#bigfloat.Context.precision), is > [Precision of the floating-point format, given in bits.](https://pythonhosted.org/bigfloat/reference/index.html?highlight=precision#bigfloat.Context.precision) To keep the modified code functioning as...
As a reference, for $P(V)$ data, it is generally not advisable to let $\frac{ V }{ V_0 } < 0.8$, which corresponds to have `volume_ratio` should not be larger than...
As mentioned in #52, > Some of the components, such as the plotter or the converter, should be a part of QHA, doesn't have to depend on QHA. Depending on...
Now since the plugin system is almost online as in #51, we could consider move the plotter and the converter to separate packages, and they could have their own CLI...
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A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations