[PRE REVIEW]: LobsterPy: A package to automatically analyze LOBSTER runs

[editorialbot]

Submitting author: !--author-handle-->@JaGeo<!--end-author-handle-- (Janine George) Repository: https://github.com/JaGeo/LobsterPy Branch with paper.md (empty if default branch): Version: v0.3.6 Editor: !--editor-->@RMeli<!--end-editor-- Reviewers: @berquist, @srmnitc Managing EiC: Kevin M. Moerman

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

@JaGeo if you have any suggestions for potential reviewers then please mention them here in this thread (without tagging them with an @). You can search the list of people that have already agreed to review and may be suitable for this submission.

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[editorialbot]

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

OK DOIs

- 10.1016/j.commatsci.2012.10.028 is OK
- 10.1021/j100135a014 is OK
- 10.1515/9783111167213 is OK
- 10.1021/acsomega.3c00395 is OK
- 10.1038/s41597-023-02477-5 is OK
- 10.1021/jacs.2c11908 is OK
- 10.1021/acs.chemmater.1c03349 is OK
- 10.1002/anie.198708461 is OK
- 10.1016/j.apsusc.2022.156064 is OK
- 10.1021/ja00349a027 is OK
- 10.1021/acs.jpcc.1c00718 is OK
- 10.1002/cplu.202200123 is OK
- 10.1002/adfm.202314565 is OK
- 10.1063/1.4812323 is OK

MISSING DOIs

- None

INVALID DOIs

- None

[editorialbot]

Software report:

github.com/AlDanial/cloc v 1.88  T=5.73 s (13.9 files/s, 12758.2 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
JSON                            12              0              0          55254
Python                          25           1716           1395          11457
Markdown                        12            120              0            438
YAML                             6             36             46            254
reStructuredText                18            172            225            175
TOML                             1             20              1            159
TeX                              1             15              0            157
Jupyter Notebook                 2              0           1231            141
CSS                              1             21             44             63
HTML                             2              0              0             28
-------------------------------------------------------------------------------
SUM:                            80           2100           2942          68126
-------------------------------------------------------------------------------

gitinspector failed to run statistical information for the repository

[editorialbot]

Wordcount for paper.md is 720

[JaGeo]

We have a few suggestions for potential reviewers. They are all registered reviewers for JOSS:

kavanase prakayastha berquist Materials-Informatics-Laboratory

[editorialbot]

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

[editorialbot]

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⚠️ Note to editors: If these papers look like they might be a good match, click through to the review issue for that paper and invite one or more of the authors before considering asking the reviewers of these papers to review again for JOSS.

[Kevin-Mattheus-Moerman]

@JaGeo thanks for this submission. I am the AEiC on this track and here to help with initial steps.

To fellow editors. There is a prior publication. For clarity I reproduce the notes to the editor that the authors provided on this:

This package provides valuable tools to summarize the LOBSTER software outputs in JSON, making them easy to interpret and process. The initial version of our package with limited capabilities played a crucial role in generating results of our prior work titled "Automated Bonding Analysis with Crystal Orbital Hamilton Populations (DOI: 10.1002/cplu.202200123)" published in the ChemPlusChem journal. Since then, we have extended the package's core functionalities significantly. This includes support for automated analysis of the Crystal Orbital Bond index and the Crystal Orbital Overlap Populations and updates to automatic analysis outputs such as estimating bonding-antibonding contributions and orbital-wise analysis. We have also added customizable interactive plots, more plotting options (ICOHPs vs bond lengths, density of states plots), support for other codes besides VASP, and more robust testing and documentation. Additionally, two new submodules that enable feature engineering for machine learning studies are added.

[Kevin-Mattheus-Moerman]

@editorialbot invite @RMeli as editor

[editorialbot]

Invitation to edit this submission sent!

[RMeli]

@editorialbot assign me as editor

[editorialbot]

Assigned! @RMeli is now the editor

[RMeli]

@berquist 👋 Would you be interested in reviewing this submission for JOSS?

[berquist]

Yes!

[RMeli]

@editorialbot add @berquist as reviewer

Fantastic, thanks @berquist.

[editorialbot]

@berquist added to the reviewers list!

[RMeli]

@srmnitc 👋 Would you be interested in reviewing this submission for JOSS?

[srmnitc]

@srmnitc 👋 Would you be interested in reviewing this submission for JOSS?

Sure, seems interesting. Thanks for the invite!

[RMeli]

@editorialbot add @srmnitc as reviewer

Great, thanks @srmnitc.

[editorialbot]

@srmnitc added to the reviewers list!

[RMeli]

Thank you @berquist and @srmnitc for agreeing to review for JOSS. I'll soon start the review process, closing this PRE-REVIEW issue and opening a REVIEW issue for the actual review.

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[RMeli]

@editorialbot start review

[editorialbot]

OK, I've started the review over in https://github.com/openjournals/joss-reviews/issues/6286.