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bjmorgan / py-sc-fermi

py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
MIT License
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unit consitency #4

Closed alexsquires closed 2 years ago

alexsquires commented 2 years ago

Not exactly a bug, but I think there would be a vast improvement to UX if required concentration units were more consistent/consistently labelled throughout. Currently employed in different places are concentration per unit cell, concentration per volume and concentration per site 😖

bjmorgan commented 2 years ago

Absolutely. These should be clearly labelled where they are used, and the corresponding variables in the code should be distinct and used consistently.