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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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Seperate plotter and converter #52

Open chazeon opened 6 years ago

chazeon commented 6 years ago

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 command in order to be runnable on supercomputers, and also list qha as an optional dependency, to work as a plugin for QHA.

Supporting 3 styles of CLI command is trival, only ~10 lines of modification as is shown in this commit.

Update: Now #51 is moved to #53.

singularitti commented 6 years ago

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 command in order to be runnable on supercomputers, ...

Agree.

and also list qha as an optional dependency, to work as a plugin for QHA.

Not sure what does this sentence mean, :)

chazeon commented 6 years ago

and also list qha as an optional dependency, to work as a plugin for QHA.

Not sure what does this sentence mean, :)

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 QHA limits their use cases since QHA is not available to be installed everywhere (such as on Habanero or other places where bigfloat could not be installed or Python is not of version 3.6).

But maybe we should put more thoughts on this because some utilities is acuatlly useful for writing those plugins though not being the main part of them.