[Feature Request]: units

[computron]

Email (Optional)

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Problem

It's often difficult to know the units returned by matcalc, particularly for beginners.

• Some calculators like ElasticityCalc seem to mix units - with bulk and shear moduli returning eV/A^3 whereas Young's moduli in a unit I'm still unsure about.
• Furthermore, some properties are in atomic units (e.g., eV, A) whereas others like heat capacity are in SI units (J/mol*K), so one can't also just assume everything is in atomic units.

Proposed Solution

The easiest solution is probably to just include unit information in docstrings

Alternatives

Alternatives may include creating pydantic models with documentation on units for returned data or including units information in returned quantities

Code of Conduct

• I agree to follow this project's Code of Conduct

[shyuep]

@rul048 pls make sure all doc has units and fix the Young’s modulus

[shyuep]

@rul048 Pls fix this ASAP. It doesn't take 2 weeks to fix documentation.

[rul048]

Sorry Prof. Ong @shyuep and Dr. Jain @computron. The units for bulk and shear modulus are in eV/A^3, the Young’s modulus is in SI unit. I plan to change them all to GPa as it is used widely. And I will review and clarify the units used in each PropCalc in MatCalc soon. Thanks for your attention and patience to this matter.

[shyuep]

@rul048 Yet another week has passed. Again, this does not take weeks to do.

[rul048]

Hello Prof. Ong @shyuep , I submitted a small PR #103 to indicate the units (and their references) of materials properties calculated by ElasticityCalc, EOSCalc and Phonon3Calc to make it easier for users and developers to understand the units associated with each property and trace back to the upstream package.