Units of positions and energy

[njzjz]

Hi, I am wondering what the units of positions and energy are. I don't find such information either in README or in the documentation.

[marvinfriede]

Everything is in atomic units. I will add this information to the docs. Thanks for the hint.

In case you are working with coordinate files, there are also reader functions. See this example from the repo or these examples.

[marvinfriede]

If you need to convert units, we have some basic tools in the tad_mctc dependency. You can use it like this:

from tad_mctc import units

onebohr = 1
print(f"{onebohr} bohr is equal to {onebohr*units.AU2AA} Angstrom.")