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choderalab / itctools

Tools for setting up ITC experiments in an automated fashion using the Tecan EVO and Auto-iTC 200.
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Which units package to use? #21

Closed jchodera closed 9 years ago

jchodera commented 9 years ago

We currently use simtk.unit, but it would be better if we didn't need the OpenMM molecular simulation package for this.

Should we suggest that simtk.unit be split out on the OpenMM issue tracker?

bas-rustenburg commented 9 years ago

I would like to look for a comparison of some available python libraries that serve this purpose, but regardless it is probably worth opening an issue for this. I did find an article here that compares 3 of them (http://www.drdobbs.com/jvm/quantities-and-units-in-python/240161101).

bas-rustenburg commented 9 years ago

Based on the discussion in openmm, I actually think it might be useful to compare features of different python packages that deal with units and see how simtk.unit compares. From the sound of it, openmm will be maintaining its own version regardless. If there are packages that do it better than simtk.unit, it might be more useful to be familiar with those or even contribute features that we'd like to see.

jchodera commented 9 years ago

Agreed.

bas-rustenburg commented 9 years ago

FAQ for pint lists more packages that may be worth looking at: http://pint.readthedocs.org/en/0.5.1/faq.html

bas-rustenburg commented 9 years ago

Will mention that I really like pint so far. Solid library, lots of tests. Good coverage (https://coveralls.io/r/hgrecco/pint). Has numpy support! http://pint.readthedocs.org/en/0.5.1/numpy.html

bas-rustenburg commented 9 years ago

I'm going to implement pint instead of simtk.unit here soon. Should be an easy conversion.