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pr-omethe-us / PyKED

Python interface to the ChemKED database format
https://pr-omethe-us.github.io/PyKED/
BSD 3-Clause "New" or "Revised" License
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NotImplementedError #119

Open benhoare98 opened 5 years ago

benhoare98 commented 5 years ago

Issue: Not sure where the error is coming from

Code sample, preferably able to be copy-pasted and run with no changes

Daley_2008_cyclopentane_phi0.25.zip

Expected behavior

That it validates the ChemKED file without errors

Actual behavior, including any error messages

NotImplementedError Traceback (most recent call last)

in () ----> 1 ChemKED(path) ### PyKED/ChemKED version: 4.1, Python version: 3.6.6
bryanwweber commented 5 years ago

This is almost certainly because of a validation error because of something wrong in the file. I haven't looked at your sample file, but double check that the mole fractions add up to 1.0, the syntax is all correct, the authors are properly specified and spelled, etc.

bryanwweber commented 5 years ago

So looking at the file, it seems your mole fractions only sum to .999954, which is most likely the cause of this error. Thank you for reporting it! We definitely need to do a better job actually stating what is wrong...

Also, your chemked-version should be 0.4.1 to match the most recent version that supports all the features you're using here 😄

benhoare98 commented 5 years ago

Thank you for taking a look at it! I appreciate it