Comments (2)
I can reproduce this; there must be something different about this dataset that causes the parsing to fail in ways that the other supported properties do not. Or maybe it's not correctly being loaded as a plugin
from openff-evaluator.
Whatever's going wrong is surfacing from here:
It can't be that all identifiers are missed, otherwise it wouldn't think everything was pure water
Here's the script I'm using to test, based on what you shared:
from openff.units import unit
from openff.evaluator.datasets import PhysicalProperty, PropertyPhase
from openff.evaluator.datasets.thermoml import thermoml_property
from openff.evaluator.datasets.thermoml.thermoml import ThermoMLDataSet
from openff.evaluator.plugins import register_default_plugins, register_external_plugins
@thermoml_property(
"Osmotic coefficient",
supported_phases=PropertyPhase.Liquid | PropertyPhase.Gas,
)
class OsmoticCoefficient(PhysicalProperty):
def default_unit(cls):
return unit.dimensionless
register_default_plugins()
register_external_plugins()
ThermoMLDataSet._from_url(
"https://trc.nist.gov/ThermoML/10.1016/j.fluid.2006.09.025.xml"
)
from openff-evaluator.
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from openff-evaluator.