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Extended PCT capabilities to low pressure for YHx #292
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Extended PCT capabilities to low pressure for YHx #292
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Thank you for this @Anthony-Bowers08!
I have several high level requests/suggestions:
- Instead of adding a new material class, you should instead apply this in the existing
ADMatInterfaceReactionYHxPCTclass. There, you will see this if statement:
if (!_silence_warnings && ((neighbor_pressure < limit_pressure) || (neighbor_pressure > 1.e6)))
You should edit this if statement so that if the neighbor_pressure is above 1.e6 or lower than ~2.e2 (the lower pressure at which we have data if I remember properly), then an error is provided, if it is between 1.e6 and limit_pressure, then the current calculations for the high pressure regime is applied, and if it is between 2.e2 and limit_pressure, then it calculates the atomic fraction at the surface following the new equation you are proposing.
I think that should do it, and capture the plateau region. My concern is that we might see some oscillations around the plateau region, but we can test that and deploy a solution once we observe that.
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I see that you have created an input file and submitted gold file, which is great. However, you need to also edit the
testfile related to this capability and add tests for all the configurations in the if statement above, with a particular focus on the new cases you are creating. The reason why thecoveragecurrently fails is because despite adding a new input file, no additional test is being run.
Note also that rather than create a brand new input file, you should instead use thecli_argsoption in thetestfile to utilize the existing file, but in the regime of interest to you. You will find example of that in thetestfile. -
You will also need to update the documentation page (format in
.md) to detail your new contribution to the existing capabilities. -
Your python script should be merged with the existing one for
ADMatInterfaceReactionYHxPCT. Do it all in there.
Let me know if you have any questions.
(Ref. #261)