Closed jaichanders closed 5 months ago
Thank you for reporting and for trying to troubleshoot @jaichanders ! I think this will be straightforward to address. Just to confirm, are you using the latest version (0.14.0)?
Yes, METADATA says Version: 0.14.0. Thank you for the quick response!
This is partly related to a recent change #106 and ultimately due to a bug in the underlying pymatgen
package. See
https://github.com/materialsproject/pymatgen/issues/3687
Fixed as of v0.15.0, which I've just uploaded to PyPI
Also FYI, list_activities
has been deprecated from some time, and will be removed soon. I suggest using print
or a list comprehension instead.
I get the following error when attempting to calculate activities after speciation of solutions containing Bromide:
The species ['Br (aq)'] with the key 'Br(None)' seems to be responsible.
If I manually override this step by changing the key to Br(0) in debug mode, I get the following error from a few lines below
The minimum code for reproduction is:
Though this is related to issue #60 (speciation followed by activity calculation), that one seems to be about the theoretical implications of using different models for speciation and activity calculation. Hence, I have opened a separate issue.