[PRE REVIEW]: py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

[editorialbot]

Submitting author: !--author-handle-->@alexsquires<!--end-author-handle-- (Alexander G. Squires) Repository: https://github.com/bjmorgan/py-sc-fermi Branch with paper.md (empty if default branch): Version: 0.3.1 Editor: !--editor-->@rkurchin<!--end-editor-- Reviewers: @hongzhouye, @agoyal06 Managing EiC: Kevin M. Moerman

Status

Status badge code:

HTML: <a href="https://joss.theoj.org/papers/2fa8b3d80281c36371472485adbc83e7"><img src="https://joss.theoj.org/papers/2fa8b3d80281c36371472485adbc83e7/status.svg"></a>
Markdown: [![status](https://joss.theoj.org/papers/2fa8b3d80281c36371472485adbc83e7/status.svg)](https://joss.theoj.org/papers/2fa8b3d80281c36371472485adbc83e7)

Author instructions

Thanks for submitting your paper to JOSS @alexsquires. Currently, there isn't a JOSS editor assigned to your paper.

@alexsquires if you have any suggestions for potential reviewers then please mention them here in this thread (without tagging them with an @). In addition, this list of people have already agreed to review for JOSS and may be suitable for this submission (please start at the bottom of the list).

Editor instructions

The JOSS submission bot @editorialbot is here to help you find and assign reviewers and start the main review. To find out what @editorialbot can do for you type:

@editorialbot commands

[editorialbot]

Hello human, I'm @editorialbot, a robot that can help you with some common editorial tasks.

For a list of things I can do to help you, just type:

@editorialbot commands

For example, to regenerate the paper pdf after making changes in the paper's md or bib files, type:

@editorialbot generate pdf

[editorialbot]

Software report:

github.com/AlDanial/cloc v 1.88  T=2.00 s (18.0 files/s, 128498.4 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
XML                              1              0              0         252860
Python                          14            377            569           1693
Jupyter Notebook                 2              0            847            260
TeX                              1             21              0            248
YAML                             6              6              6            187
reStructuredText                 7             66             53            125
Markdown                         2             28              0            104
DOS Batch                        1              8              1             26
make                             2              8             14             18
-------------------------------------------------------------------------------
SUM:                            36            514           1490         255521
-------------------------------------------------------------------------------

gitinspector failed to run statistical information for the repository

[editorialbot]

Wordcount for paper.md is 986

[editorialbot]

:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:

[editorialbot]

Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

OK DOIs

- None

MISSING DOIs

- 10.1039/d0ee00291g may be a valid DOI for title: Upper limit to the photovoltaic efficiency of imperfect crystals from first principles
- 10.1039/b300139n may be a valid DOI for title: Complex oxides: high temperature defect chemistry vs. low temperature defect chemistry
- 10.26434/chemrxiv-2021-1lw5t may be a valid DOI for title: Defect chemistry and doping of BiCuSeO
- 10.1021/acsenergylett.7b01313.s001 may be a valid DOI for title: Identification of Killer Defects in Kesterite Thin-Film Solar Cells
- 10.1021/acs.inorgchem.1c00278.s001 may be a valid DOI for title: Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides
- 10.1039/d1tc02547c may be a valid DOI for title: Latest directions in p-type transparent conductor design
- 10.1016/j.commatsci.2022.111434 may be a valid DOI for title: DefAP: A Python code for the analysis of point defects in crystalline solids
- 10.1016/j.cpc.2019.06.017 may be a valid DOI for title: Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy
- 10.1038/s41524-022-00756-0 may be a valid DOI for title: An extended computational approach for point-defect equilibria in semiconductor materials
- 10.1016/j.cpc.2021.107946 may be a valid DOI for title: Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python
- 10.26434/chemrxiv-2021-hhc4x may be a valid DOI for title: Computational design of thermoelectric alloys through optimization of transport and dopability
- 10.1038/s41578-022-00433-0 may be a valid DOI for title: Electronic defects in metal oxide photocatalysts
- 10.1021/acsenergylett.1c00380.s001 may be a valid DOI for title: Rapid Recombination by Cadmium Vacancies in CdTe
- 10.1038/s41578-018-0026-7 may be a valid DOI for title: Point defect engineering in thin-film solar cells
- 10.1021/acs.chemmater.8b01135.s001 may be a valid DOI for title: Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

INVALID DOIs

- None

[rkurchin]

@openjournals/bcm-eics, this is very much in my wheelhouse and I have another manuscript about to finish, so I'd be happy to edit this one!

[Kevin-Mattheus-Moerman]

@rkurchin fantastic. Yes I'll assign you now.

[Kevin-Mattheus-Moerman]

@editorialbot assign @rkurchin as editor

[editorialbot]

Assigned! @rkurchin is now the editor

[rkurchin]

👋 @xwang862 and @JackTyson, would you be willing to review this submission for JOSS? We carry out our checklist-driven reviews here in GitHub issues and follow these guidelines: https://joss.readthedocs.io/en/latest/review_criteria.html

[xwang862]

Thanks for inviting. Unfortunately I won't have time to review it at this moment. I would recommend my colleague @hongzhouye, who is an expert in electronic structure theory and materials modeling.

[rkurchin]

No problem, @xwang862, thanks for letting me know. @hongzhouye, if you're available, we'd be happy to have you as a reviewer!

[rkurchin]

👋 @agoyal06, hope your new job is treating you well! Would you be willing to review this submission for JOSS? We carry out our checklist-driven reviews here in GitHub issues and follow these guidelines: https://joss.readthedocs.io/en/latest/review_criteria.html

[agoyal06]

Thanks for sharing, Rachel. Hope you are doing well.

I will be interested in reviewing. I am Currently on travel with limited connectivity, so it may take longer to review. By when you need the review?

Get Outlook for Androidhttps://aka.ms/AAb9ysg

---

From: Rachel Kurchin @.> Sent: Thursday, November 17, 2022, 7:58 PM To: openjournals/joss-reviews @.> Cc: Anuj Goyal @.>; Mention @.> Subject: Re: [openjournals/joss-reviews] [PRE REVIEW]: py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations (Issue #4925)

👋 @agoyal06https://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fagoyal06&data=05%7C01%7C%7C34854e4944bf4f38eedd08dac8a80d94%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638042921353494268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=g9CQvWA3VTiogK441AahwjRVK0EuKPlAx2k6Jfn3%2FXo%3D&reserved=0, hope your new job is treating you well! Would you be willing to review this submission for JOSS? We carry out our checklist-driven reviews here in GitHub issues and follow these guidelines: https://joss.readthedocs.io/en/latest/review_criteria.htmlhttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjoss.readthedocs.io%2Fen%2Flatest%2Freview_criteria.html&data=05%7C01%7C%7C34854e4944bf4f38eedd08dac8a80d94%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638042921353494268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=opMRaCm0JeLBRHrCkYIgXgwQgzNShR%2FJYxCOmRUcVLs%3D&reserved=0

— Reply to this email directly, view it on GitHubhttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fopenjournals%2Fjoss-reviews%2Fissues%2F4925%23issuecomment-1318721288&data=05%7C01%7C%7C34854e4944bf4f38eedd08dac8a80d94%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638042921353494268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=tcQXem%2FPNsui2N%2F9ONhfr0gAQff2cn%2FXUm6VymKEY6E%3D&reserved=0, or unsubscribehttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FADLVA2DIUDX3ED7IEHLU3OLWIY6KJANCNFSM6AAAAAAR5QWKZ4&data=05%7C01%7C%7C34854e4944bf4f38eedd08dac8a80d94%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638042921353494268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=bGssxyHMPXIwxoUOoS8QoSRKCio6mGMPRoJOBTsC264%3D&reserved=0. You are receiving this because you were mentioned.Message ID: @.***>

[hongzhouye]

Hi Rachel,

Thank you for the invitation! Yes, I am interested in reviewing it if it's still available. Since I'm new to this, is there a guideline for reviewers? (I found a checklist https://joss.readthedocs.io/en/latest/review_checklist.html here which looks very useful; just in case there are more specific ones). And roughly by when do you want my comments? Thanks!

Best, Hong-Zhou

On Thu, Nov 17, 2022 at 9:14 AM Rachel Kurchin @.***> wrote:

No problem, @xwang862 https://github.com/xwang862, thanks for letting me know. @hongzhouye https://github.com/hongzhouye, if you're available, we'd be happy to have you as a reviewer!

— Reply to this email directly, view it on GitHub https://github.com/openjournals/joss-reviews/issues/4925#issuecomment-1318700604, or unsubscribe https://github.com/notifications/unsubscribe-auth/AC5HQKOOKECTTYSDKGIKR5LWIY4THANCNFSM6AAAAAAR5QWKZ4 . You are receiving this because you were mentioned.Message ID: @.***>

[rkurchin]

@editorialbot add @hongzhouye as reviewer

@hongzhouye, thanks! Once we finalize the list of reviewers, a new issue will be opened ([REVIEW] instead of [PRE REVIEW]) and there will be instructions for generating and working through your checklist. At that point, I can also answer any other questions you have.

@agoyal06, ideally within a month or so if possible, would that be okay?

[editorialbot]

@hongzhouye added to the reviewers list!

[hongzhouye]

Thank you so much!

On Mon, Nov 21, 2022 at 10:55 AM Rachel Kurchin @.***> wrote:

@editorialbot https://github.com/editorialbot add @hongzhouye https://github.com/hongzhouye as reviewer

@hongzhouye https://github.com/hongzhouye, thanks! Once we finalize the list of reviewers, a new issue will be opened ([REVIEW] instead of [PRE REVIEW]) and there will be instructions for generating and working through your checklist. At that point, I can also answer any other questions you have.

@agoyal06 https://github.com/agoyal06, ideally within a month or so if possible, would that be okay?

— Reply to this email directly, view it on GitHub https://github.com/openjournals/joss-reviews/issues/4925#issuecomment-1322275282, or unsubscribe https://github.com/notifications/unsubscribe-auth/AC5HQKOHEZURPQSBHJXXQUTWJOLNHANCNFSM6AAAAAAR5QWKZ4 . You are receiving this because you were assigned.Message ID: @.***>

[agoyal06]

Yes, sounds good. Thank you!

Get Outlook for Androidhttps://aka.ms/AAb9ysg

---

From: Rachel Kurchin @.> Sent: Monday, November 21, 2022 9:24:59 PM To: openjournals/joss-reviews @.> Cc: Anuj Goyal @.>; Mention @.> Subject: Re: [openjournals/joss-reviews] [PRE REVIEW]: py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations (Issue #4925)

@editorialbothttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Feditorialbot&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3hNJUsaxMQynRgOdiK%2FXxcLcCDyiDLXP5z0iBZfyThs%3D&reserved=0 add @hongzhouyehttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fhongzhouye&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=%2FHJxhVydI81xWoTeB3Viz7yRQA38qacCvhMLt9rCqmM%3D&reserved=0 as reviewer

@hongzhouyehttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fhongzhouye&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=%2FHJxhVydI81xWoTeB3Viz7yRQA38qacCvhMLt9rCqmM%3D&reserved=0, thanks! Once we finalize the list of reviewers, a new issue will be opened ([REVIEW] instead of [PRE REVIEW]) and there will be instructions for generating and working through your checklist. At that point, I can also answer any other questions you have.

@agoyal06https://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fagoyal06&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=wUxSLDc02krOq2nTkWKW05yFWVNex7%2B1YbAtmqip6gE%3D&reserved=0, ideally within a month or so if possible, would that be okay?

— Reply to this email directly, view it on GitHubhttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fopenjournals%2Fjoss-reviews%2Fissues%2F4925%23issuecomment-1322275282&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=UN8oRUSIfKk78xhJ3wKjY63yaP2nhjcEMTkXm%2F3Xk9w%3D&reserved=0, or unsubscribehttps://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FADLVA2FECJGJAMOKAPL4XE3WJOLNHANCNFSM6AAAAAAR5QWKZ4&data=05%7C01%7C%7C5af7010a59814c7d718908dacbd8bf34%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638046429028975480%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=U%2Btjq%2BIztI2ePqryDfwZ3fGOnh7qipIg73RXkA77zto%3D&reserved=0. You are receiving this because you were mentioned.Message ID: @.***>

[rkurchin]

@editorialbot add @agoyal06 as reviewer

[editorialbot]

@agoyal06 added to the reviewers list!

[rkurchin]

@editorialbot start review

[editorialbot]

OK, I've started the review over in https://github.com/openjournals/joss-reviews/issues/4962.