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@MDKempe MDKempe commented Dec 17, 2025

This is an update to the oxygen permeation values to fix a calculation error and to include uncertainty calculation results.

Fixing the oxygen permeation data after a calculation error was found. Also added in uncertainty values.
Updated the formatting of the JSON file
Found a dataset that wasn't updated.
Fixed the pytests associated with the oxygen parameter JSON file changes.
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codecov-commenter commented Dec 29, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 74.67%. Comparing base (51172fd) to head (a976f29).
⚠️ Report is 428 commits behind head on development.

Additional details and impacted files
@@               Coverage Diff               @@
##           development     #307      +/-   ##
===============================================
+ Coverage        71.66%   74.67%   +3.01%     
===============================================
  Files               40       41       +1     
  Lines             4524     4813     +289     
===============================================
+ Hits              3242     3594     +352     
+ Misses            1282     1219      -63     

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{
"OX000": {
"comment": "This data is for oxygen permeation parameters. The activation energies are in [kJ/mol]. Do is in [cm²/s]. So is in [g/cm³/atm]. Po is in[g·mm/m²/day/atm]."
"comment": "This data is for oxygen permeation parameters. The activation energies are in [kJ/mol]. Do is in [cm\u00c2\u00b2/s]. So is in [g/cm\u00c2\u00b3/atm]. Po is in[g\u00c2\u00b7mm/m\u00c2\u00b2/day/atm]."
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what is the reason for switching the units to this format for certain entries?

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I didn't do it, and I assumed that this was an automatic formatting thing. I prefer superscripts to be visualized properly and for the JSON to be more condensed with fewer carriage returns.

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@RDaxini RDaxini Dec 30, 2025

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I also prefer the actual superscript units, it's more readable and succinct. Let's go ahead and change these back to the "normal" readable units

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If it doesn't create future compatibility problems, I'll put it back to real superscripts.

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@RDaxini RDaxini Dec 30, 2025

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I think it should e fine, unless some of the tests failed because of this formatting(?) I'm not sure if these changes were part of your fix for some of the tests. If there are nbval or pytests that check print statements, then these might fail but these can easily be address by rerunning the notebooks for example.

Let's try and see what happens

"Ead": {
"name": "Diffusivity Activation Energy",
"units": "kJ/mol",
"value": 30.4829806851499,
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should we really list values to this many significant figures? is this the true accuracy to which these values are known?

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No, we don't need so many. That is just me being lazy figuring very few people would actually look at it. Usually 2 sig figs is real, 3 eliminates relevant rounding error, and 4 is as precise as is reasonable. Should I go through and fix it? I'd suggest 4 sig figs unless otherwise justified.

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Yes, I think it would be a good idea to update these values. It's more technically accurate (even if very few people look at the file) and also just much cleaner

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RDaxini commented Dec 30, 2025

This is an update to the oxygen permeation values to fix a calculation error and to include uncertainty calculation results.

Could you elaborate in this issue what the calculation error was? It would be a useful reference for anyone who used to the old database/values

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MDKempe commented Dec 30, 2025

This is an update to the oxygen permeation values to fix a calculation error and to include uncertainty calculation results.

Could you elaborate in this issue what the calculation error was? It would be a useful reference for anyone who used to the old database/values

For that set of data, it is a linear regression analysis using excel and an Arrhenius plot.

Fixed formatting to use superscripts and special characters. and reduced the number of significant figures.
Fixed after changes to the O2 permation JSON file.
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5 participants