Add units to quantitites logged by reporters

choderalab / chiron

Differentiable Markov Chain Monte Carlo

https://github.com/choderalab/chiron/wiki

MIT License

14 stars 1 forks source link

Add units to quantitites logged by reporters #33

Open chrisiacovella opened 5 months ago

chrisiacovella commented 5 months ago

With the change to openff units (noted in issue #31 ) we need to ensure that HDF5 file have units attached to the values that are written via the attributes field. openff-units makes it easy to interpret the strings.