Closed davidlmobley closed 8 years ago
Looks good. Maybe we can extend this to provide a few different ways to pull in ThermoML files?
(This is just some brainstorming.)
dataset = ThermoMLDataset(keys='10.1016/j.jct.2005.03.012')
thermoml_keys = ['10.1021/acs.jced.5b00365', '10.1021/acs.jced.5b00474']
dataset = ThermoMLDataset(keys=thermoml_keys)
dataset = ThermoMLDataset(url='http://openforcefieldgroup.org/thermoml-datasets')
dataset = ThermoMLDataset(url='file:///Users/choderaj/thermoml')
dataset = ThermoMLDataset(keys=['10.1021/acs.jced.5b00365', '10.1021/acs.jced.5b00474'], url='http://openforcefieldgroup.org/thermoml-datasets')
dataset = ThermoMLDataset(keys=thermoml_keys)
dataset.retrieve(keys=local_keys, url='http://openforcefieldgroup.org/thermoml-datasets')
@jchodera - that looks good to me. Did you want me to put this into the README.md as well?
@jchodera - that looks good to me. Did you want me to put this into the README.md as well?
Yes, but please tweak if you think of more use cases or a better API.
Clarifying that a
ThermoMLDataset
provides access to a dataset in the ThermoML format, even if it does not come from the ThermoML archive proper, as originally I didn't understand this point.