Zr2Fe Hydride PCT Modelling Files by Anthony-Bowers08 · Pull Request #364 · idaholab/TMAP8

Anthony-Bowers08 · 2026-02-09T17:00:05Z

Ref. #261

Reason

CHIRP Modelling

Design

Zr2Fe Hydride PCT Modelling

Impact

Zr2Fe Hydride PCT capabilities

simopier · 2026-02-09T22:22:20Z

The prechecks are failing because you do not reference an issue in your commit message:

##########################################################################
ERROR: Your patch does not contain a valid ticket reference! (i.e. #1234)
Merge branch 'Zr2Fe_Hydride_PCT' of https://github.com/Anthony-Bowers08/TMAP8 into test
Zr2Fe Hydride PCT Modelling Files
##########################################################################

So make sure to create an issue here: https://github.com/idaholab/TMAP8/issues (top right button)
Use this as an example: #261
And then put (Ref. #000) in the message of one of the commits.

moosebuild · 2026-02-17T01:26:20Z

Job Documentation, step Sync to remote on 157d6cb wanted to post the following:

View the site here

This comment will be updated on new commits.

moosebuild · 2026-03-09T12:37:52Z

Job Precheck, step Format Check Clang on da29579 wanted to post the following:

Your code requires style changes.

A patch was auto generated and copied here
You can directly apply the patch by running, in the top level of your repository:

curl -s https://mooseframework.inl.gov/tmap8/docs/PRs/364/clang_format/style.patch | git apply -v

Alternatively, with your repository up to date and in the top level of your repository:

git clang-format 36fc3405a17540b6a0f46e63fa2f5010da0ae644

moosebuild · 2026-03-09T12:37:54Z

Job Precheck, step Python: black format on da29579 wanted to post the following:

Python black formatting

Your code requires style changes.

A patch was generated and copied here.

You can directly apply the patch by running the following at the top level of your repository:

curl -s https://mooseframework.inl.gov/tmap8/docs/PRs/364/black/black.patch | git apply -v

Alternatively, you can run the following at the top level of your repository:

black --config pyproject.toml --workers 1 .

simopier

Thank you for this contribution @Anthony-Bowers08!
I have left comments throughout. Let me know if you have any questions.

simopier · 2026-03-11T01:35:25Z

-@article{hossain2022comparative,
-  title={A comparative study on the hydrogen dissolution and release behaviors in the zirconate proton conductors by {TDS} and {TMAP4} analysis},
-  author={Hossain, M Khalid and Hashizume, Kenichi},
-  journal={Journal of Alloys and Compounds},
-  volume={907},
-  pages={164436},
-  year={2022},
-  publisher={Elsevier}
-}
-
-@article{kreuer2003proton,
-  title={Proton-conducting oxides},
-  author={Kreuer, Klaus-Dieter},
-  journal={Annual Review of Materials Research},
-  volume={33},
-  number={1},
-  pages={333--359},
-  year={2003},
-  publisher={Annual Reviews 4139 El Camino Way, PO Box 10139, Palo Alto, CA 94303-0139, USA}
-}
-
-@article{karmonik1995proton,
-  title={Proton diffusion in strontium cerate ceramics studied by quasielastic neutron scattering and impedance spectroscopy},
-  author={Karmonik, Ch and Hempelmann, R and Matzke, Th and Springer, T},
-  journal={Zeitschrift f{\"u}r Naturforschung A},
-  volume={50},
-  number={6},
-  pages={539--548},
-  year={1995},
-  publisher={Verlag der Zeitschrift f{\"u}r Naturforschung}
-}
-
-@article{kreuer1999aspects,
-  title={Aspects of the formation and mobility of protonic charge carriers and the stability of perovskite-type oxides},
-  author={Kreuer, KD},
-  journal={Solid State Ionics},
-  volume={125},
-  number={1-4},
-  pages={285--302},
-  year={1999},
-  publisher={Elsevier}


Just like for the last PR, make sure you resolve these conflicts and do NOT delete existing references.

simopier · 2026-03-11T01:41:55Z

Make sure you do NOT commit and push the moose submodule in your PRs. Please remove it from here.

simopier · 2026-03-11T03:25:13Z

+
+
+
+!media comparison_Zr2FeHx_PCT.py


The experimental data and the curves are missing.

simopier · 2026-03-11T03:27:06Z

+       image_name=Zr2FeHx_PCT_pressure_limiter_fit.png
+       style=width:50%;margin-bottom:2%;margin-left:auto;margin-right:auto
+       id=Zr2FeHx_PCT_pressure_limiter_fit
+       caption= Pressure-limiter fit as a function of temperature.


Fit against what? It looks like something is missing.

simopier · 2026-03-11T03:27:58Z

+\begin{equation} \label{eq:atomic_fraction}
+f_{at}(T,P) = 4.30-1.81\left[0.5+\exp(5.41 - 0.013571 T + (-0.23+ 1.51 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1},
+\end{equation}
+


Please provide the bounds of the model here.

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting Ref# 365

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting

Co-authored-by: Pierre-Clement Simon <pierreclement.simon@gmail.com>

simopier · 2026-03-16T03:43:42Z

@Anthony-Bowers08, note that you still need to remove moose from this PR.

simopier · 2026-03-18T13:26:54Z

Now you are deleting the moose submodule from the repository altogether.
In this PR, you should not update nor remove moose.

simopier

Please address the previous comments.

moosebuild · 2026-03-20T04:14:10Z

Job Build test summary, step Build test summary on 157d6cb wanted to post the following:

Test summary

Compared against c837769 in job civet.inl.gov/job/3665797.

Added tests

Test	Time (s)	Memory (MB)
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_csv`	9.66	206.30
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_T648_P1e05_csv`	2.78	59.51
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_T623_P1e04_csv`	2.55	68.31
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_T648_P1e02_csv`	2.47	60.98
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_T598_P1e03_csv`	1.97	65.01
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_comparison`	1.78	162.93
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_error_low_pressure`	1.56	63.04
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_error_high_pressure`	0.75	69.71
`test:Zr2Fe_hydrogen_system.Zr2FeHx_PCT_exodus`		0.00

moosebuild · 2026-03-20T04:29:45Z

Job Coverage, step Generate coverage on 157d6cb wanted to post the following:

Coverage

	c83776	#364 157d6c
	Total	Total	+/-	New
Rate	91.37%	91.55%	+0.19%	100.00%
Hits	1090	1127	+37	38
Misses	103	104	+1	0

Diff coverage report

Full coverage report

This comment will be updated on new commits.

simopier self-assigned this Feb 9, 2026

Anthony-Bowers08 force-pushed the Zr2Fe_Hydride_PCT branch 3 times, most recently from 693207a to 86c7d62 Compare February 11, 2026 14:32

Anthony-Bowers08 force-pushed the Zr2Fe_Hydride_PCT branch from 18e0ffb to b4a96a3 Compare March 6, 2026 16:56

simopier self-requested a review March 9, 2026 21:40

simopier requested changes Mar 11, 2026

View reviewed changes

Bowers and others added 11 commits March 11, 2026 06:35

Zr2Fe Hydride PCT Modelling Files

ed1b8b8

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting

Zr2FeHx PCT Modelling Capabilities

6a65405

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting Ref# 365

Fixing python file for test

7b1a442

Formatting modification and simplifiying python codes

390b7cd

Zr2Fe Hydride PCT Modelling Files

88025b8

Cleaned commit history, fixed trailing whitespace, added Zr2FeHx documentation, and applied moose doc formatting

Fixing python file for test

5c1996e

Formatting modification and simplifiying python codes

a27888a

Ref idaholab#365

59164b6

Applying python and source file formatting patches

31196a5

Apply suggestions from code review

4e16246

Co-authored-by: Pierre-Clement Simon <pierreclement.simon@gmail.com>

Adding test files, adding data, applying recommende changes

e82a583

Anthony-Bowers08 force-pushed the Zr2Fe_Hydride_PCT branch from 5f3d7b2 to e82a583 Compare March 11, 2026 13:55

Removing moose from PR

e3974d6

Attemp to add Moose back but remove from PR

157d6cb

simopier requested changes Mar 20, 2026

View reviewed changes




		!media comparison_Zr2FeHx_PCT.py

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moosebuild commented Mar 20, 2026

Test summary

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Anthony-Bowers08 commented Feb 9, 2026 •

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