Requirements: units

[avirshup]

All physical quantities in input files require explicit physical units.

The units need to be specified in an easy-to-write, easy-to-parse format.

They should specifically include units relevant to comp. chem., including but definitely not limited to such as angstroms, bohr radii, eV, kcal/mol, wavenumbers, etc.

[egonw]

Use an ontology here too. There are two main candidates: QUDT and the Unit Ontology.

[jchodera]

We also want to pick a format for which there are tools to readily allow us to handle, convert, and manipulate unit-bearing quantities, such as:

• pint for Python
• simtk.unit for Python (similar to pint)
• UDUNITS for C

[davidlmobley]

@avirshup - I haven't looked into the options in detail, but I totally agree that they need to carry physical units.