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Reference check summary:

OK DOIs

- None

MISSING DOIs

- https://doi.org/10.1002/wcms.81 may be missing for title: The ORCA program system
- https://doi.org/10.1103/physrevb.77.035119 may be missing for title: First principles method for the calculation of zero-field splitting tensors in periodic systems
- https://doi.org/10.1147/rd.521.0137 may be missing for title: Architecture of Qbox: A scalable first-principles molecular dynamics code
- https://doi.org/10.1103/physrevmaterials.1.075002 may be missing for title: Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
- https://doi.org/10.1038/s41567-019-0420-0 may be missing for title: Spin-phonon interactions in silicon carbide addressed by Gaussian acoustics
- https://doi.org/10.1103/physrevmaterials.3.043801 may be missing for title: All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids

INVALID DOIs

- None

👉 Check article proof 📄 👈

@hema-ted: Please update the DOIs in the paper as suggested by whedon. Thanks!

@xwang862, @malramsay64: Your reviewer instructions and checklists are above and there's more info on the documentation page: https://joss.readthedocs.io/en/latest/index.html

Please don't hesitate to ask if you have any questions throughout this process!

Dear authors and reviewers

We wanted to notify you that in light of the current COVID-19 pandemic, JOSS has decided to suspend submission of new manuscripts and to handle existing manuscripts (such as this one) on a "best efforts basis". We understand that you may need to attend to more pressing issues than completing a review or updating a repository in response to a review. If this is the case, a quick note indicating that you need to put a "pause" on your involvement with a review would be appreciated but is not required.

Thanks in advance for your understanding.

Arfon Smith, Editor in Chief, on behalf of the JOSS editorial team.

Hi @hema-ted and @dfm,

I have had the opportunity to complete my review. The final (very minor) outstanding issue is hema-ted/pyzfs#9 which will likely be addressed very shortly. Thank you @hema-ted for being so quick to respond and address feedback.

@malramsay64: Thanks for your review!

I'll follow up with @xwang862 via email to make sure that he's getting notifications, but we should all be patient given everything @arfon mentions above.

@malramsay64,

Thanks a lot for your comments and suggested improvements!

Hi @hema-ted , thanks for the great work. Both the codes and the summary paper are well structured and clearly written. Most of my comments are trying to increase the accessibility of your package to general users, as well as to satisfy my own curiosity. I will mention them in the order of the checklist:

• General checks:

  • Apart from the README.md file, the authors may consider adding a brief description and several topics on the top of the pyzfs GitHub repository. It could possibly increase the exposure of your program to a broader audience.

• Functionality:

  • I encountered an error when I was naively following your installation steps. See issue #11
  • Consider adding a --help option to the pyzfs command.

• Documentation:

  • In the documentation, the authors should add an overview section that talks about the need, the uniqueness of your code among other programs that serve a similar purpose, 1 or 2 application showcase, and how to cite your program (probably after the publication).
  • The tutorial starts with the assumption that users already have certain wavefunction files. It's great that the example files are self-sufficient, but I worry that some users (especially those new to the field) may have trouble generating these files. While such information/tutorial can be found elsewhere, the authors may consider adding an example on how to generate required wfn files. For example, use Quantum Espresso as the solver, show a sample input file of triplet O2, show some pw.x commands, etc.
  • In the tutorial, the authors didn't explain wave and density as supported values of --fftgrid. Same goes to --memory. Referring users to the source code is usually not a good practice.
  • Can the authors walk through a sample output? E.g. what content does each output file contain, what does each section mean, etc. It doesn't have to be line-by-line, but explaining some core portion of the output will be helpful.

• Software Paper:

  • The authors mention that for systems without heavy elements, i.e. where spin-orbital coupling (SOC) is negligible, the spin-spin interaction (SS) is dominant for the ZFS tensor. But according to this paper, at least for ground-state O2, the SS and SOC contributions are almost equally important. Can the authors comment on this?
  • The reference(s) of equation 2 should be added.
  • Have the authors compare the accuracy of pyzfs to other programs (such as Orca)? How were the reference D values in the example files obtained?
  • Can the authors briefly comment on the performance of pyzfs in terms of 1) wall time of a typical calculation, and 2) parallel scaling?

Hi @xwang862,

Thanks for your comments and suggestions! I will address some of them here and get back to the rest of them shortly.

help flag: I have included the --help flag (commit e03f6e33).

fftgrid and memory options: I have added more detailed explanations for them in the tutorial (commit 36bccf1b).

wavefunction files: I have included all the input files for DFT codes (QE, Qbox) in my examples. There is a run.sh file in each folder of the /examples directory, which includes the command to perform corresponding DFT calculations to obtain the wavefunction.

Hi @xwang862,

Thanks again for your comments. I addressed them in several recent commits. See a summary below.

General checks: I added a , I also expanded the README.md file about the scope of the code.

Documentation - comparison to other codes: Currently, we are not aware of other popular open-sourced code for this type of calculation in the plane-wave basis.

Documentation - output file: I included a short description of the output file by the end of the tutorial.

Paper - O2 and spin-orbital coupling: Indeed, the spin-orbital contribution to O2 is on the same order of magnitude as the spin-spin contribution. It is a general trend that the spin-spin contribution to ZFS tensor dominates the spin-orbit contribution for molecules and materials with light main group elements, and O2 is an (interesting) exception rather than a common case (for example, see https://pubs.acs.org/doi/10.1021/jp0643303 for the calculation of organic molecules, where spin-spin contribution dominates). We used O2 as an example to demonstrate the use of the code because O2 is one of the smallest molecules with a spin-triplet ground state, and the value of its ZFS tensor (both contributions) is well known. Also, for many defects in semiconductors with high point group symmetry, the spin-orbit contributions to the ZFS tensor are zero, and only spin-spin contributions present.

Paper - a reference for eq. 2: I added a reference for eq. 2.

Paper - comparison to other codes like ORCA: PyZFS focuses on computing ZFS tensor using plane-wave basis sets while ORCA uses atomic basis sets. The comparison between ZFS tensors computed using different basis sets is beyond the scope of the current paper, but there are papers (e.g. https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.043801) that address this issue. The reference values provided in the examples are provided for automatic testing and for verification of installation, and the values are obtained using PyZFS itself.

Paper - timing and parallelization: I added a brief description by the end of the tutorial for timing and parallelization.

Please let me know if you have any further comments.

Finally, I gratefully added the acknowledgment to both reviewers in the paper.

Thanks @hema-ted for your effort and thorough responses! My comments have been appropriately addressed.

@whedon generate pdf

👉 Check article proof 📄 👈

@whedon check references

Reference check summary:

OK DOIs

- None

MISSING DOIs

- https://doi.org/10.1002/wcms.81 may be missing for title: The ORCA program system
- https://doi.org/10.1103/physrevb.77.035119 may be missing for title: First principles method for the calculation of zero-field splitting tensors in periodic systems
- https://doi.org/10.1147/rd.521.0137 may be missing for title: Architecture of Qbox: A scalable first-principles molecular dynamics code
- https://doi.org/10.1103/physrevmaterials.1.075002 may be missing for title: Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies
- https://doi.org/10.1038/s41567-019-0420-0 may be missing for title: Spin-phonon interactions in silicon carbide addressed by Gaussian acoustics
- https://doi.org/10.1103/physrevmaterials.3.043801 may be missing for title: All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
- https://doi.org/10.1016/c2013-0-06187-7 may be missing for title: Theoretical foundations of electron spin resonance

INVALID DOIs

- None

@hema-ted: Can you fix the DOIs as suggested by whedon? I'll have some more comments on the paper shortly.

Actually, the paper looks great to me. So, after you add the DOIs, can you bump the version number, tag a new release on GitHub, and archive that release using Zenodo or similar. Please make sure that the archive has the same title and author list as the paper (you might need to edit the metadata if the release is automatically generated). Once you've made these updates, please report the version number and Zenodo DOI here and we'll proceed. Thanks!

@dfm I have added the DOIs, changed the version number (1.3) and tagged a new release (named 'joss'), the Zenodo DOI for the release is 10.5281/zenodo.3728346. Please let me know if everything looks right. Thanks!

Thanks! Can you please edit the Zenodo metadata so that the author list and title match the paper?

@dfm I have changed the metadata and now it looks consistent with the paper.

@whedon set 10.5281/zenodo.3728346 as archive

OK. 10.5281/zenodo.3728346 is the archive.

@whedon set v1.3 as version

Reference check summary:

OK DOIs

- 10.1002/wcms.81 is OK
- 10.1103/PhysRevB.77.035119 is OK
- 10.1088/0953-8984/21/39/395502 is OK
- 10.1147/rd.521.0137 is OK
- 10.1103/physrevmaterials.1.075002 is OK
- 10.1038/s41567-019-0420-0 is OK
- 10.1103/physrevmaterials.3.043801 is OK

MISSING DOIs

- https://doi.org/10.1016/c2013-0-06187-7 may be missing for title: Theoretical foundations of electron spin resonance

INVALID DOIs

- None

👋 @openjournals/joss-eics, this paper is ready to be accepted and published.

Check final proof 👉 openjournals/joss-papers#1393

If the paper PDF and Crossref deposit XML look good in openjournals/joss-papers#1393, then you can now move forward with accepting the submission by compiling again with the flag deposit=true e.g.

@whedon accept deposit=true

@hema-ted: Sorry - I missed that last DOI. Can you please add that to your .bib file? Also: please double check the final proofs above to make sure that everything looks good to you. The editors-in-chief team will take a look and do the final processing when they get a chance.

@xwang862, @malramsay64: Thank you very much for your constructive reviews! We really appreciate your contributions.

👋 @hema-ted & @dfm - since it's not so useful to have multiple people proof-reading at the same time, please let us (@openjournals/jose-eics) know when you think this is ready to publish, then we will take a final look and move it forward.

@openjournals/jose-eics I have proofread the final version and I think it is ready for publication. Thanks!

That should be @openjournals/joss-eics! This is ready to go. Thanks!

thanks - we'll take it from here

Please see changes in hema-ted/pyzfs#12 and hema-ted/pyzfs#13

@danielskatz Thanks, I have merged the pull requests.

@whedon accept

Attempting dry run of processing paper acceptance...

Reference check summary:

OK DOIs

- 10.1002/wcms.81 is OK
- 10.1103/PhysRevB.77.035119 is OK
- 10.1088/0953-8984/21/39/395502 is OK
- 10.1147/rd.521.0137 is OK
- 10.1103/physrevmaterials.1.075002 is OK
- 10.1038/s41567-019-0420-0 is OK
- 10.1103/physrevmaterials.3.043801 is OK

MISSING DOIs

- None

INVALID DOIs

- https://doi.org/10.1016/c2013-0-06187-7 is INVALID because of 'https://doi.org/' prefix

👋 @openjournals/joss-eics, this paper is ready to be accepted and published.

Check final proof 👉 openjournals/joss-papers#1395

If the paper PDF and Crossref deposit XML look good in openjournals/joss-papers#1395, then you can now move forward with accepting the submission by compiling again with the flag deposit=true e.g.

@whedon accept deposit=true

👋 @hema-ted - sorry, I now see a DOI that needs to be fixed, as done in hema-ted/pyzfs#14

@whedon accept

Attempting dry run of processing paper acceptance...

Reference check summary:

OK DOIs

- 10.1002/wcms.81 is OK
- 10.1103/PhysRevB.77.035119 is OK
- 10.1088/0953-8984/21/39/395502 is OK
- 10.1147/rd.521.0137 is OK
- 10.1103/physrevmaterials.1.075002 is OK
- 10.1038/s41567-019-0420-0 is OK
- 10.1103/physrevmaterials.3.043801 is OK
- 10.1016/c2013-0-06187-7 is OK

MISSING DOIs

- None

INVALID DOIs

- None

👋 @openjournals/joss-eics, this paper is ready to be accepted and published.

Check final proof 👉 openjournals/joss-papers#1396

If the paper PDF and Crossref deposit XML look good in openjournals/joss-papers#1396, then you can now move forward with accepting the submission by compiling again with the flag deposit=true e.g.

@whedon accept deposit=true

@whedon accept deposit=true

Doing it live! Attempting automated processing of paper acceptance...

🐦🐦🐦 👉 Tweet for this paper 👈 🐦🐦🐦

🚨🚨🚨 THIS IS NOT A DRILL, YOU HAVE JUST ACCEPTED A PAPER INTO JOSS! 🚨🚨🚨

Here's what you must now do:

0. Check final PDF and Crossref metadata that was deposited 👉 openjournals/joss-papers#1397
1. Wait a couple of minutes to verify that the paper DOI resolves https://doi.org/10.21105/joss.02160
2. If everything looks good, then close this review issue.
3. Party like you just published a paper! 🎉🌈🦄💃👻🤘

Any issues? notify your editorial technical team...

Thanks to @xwang862 & @malramsay64 for reviewing, and @dfm for editing!

And congratulations to @hema-ted and co-authors!

🎉🎉🎉 Congratulations on your paper acceptance! 🎉🎉🎉

If you would like to include a link to your paper from your README use the following code snippets:

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[![DOI](https://joss.theoj.org/papers/10.21105/joss.02160/status.svg)](https://doi.org/10.21105/joss.02160)

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  <img src="https://joss.theoj.org/papers/10.21105/joss.02160/status.svg" alt="DOI badge" >
</a>

reStructuredText:
.. image:: https://joss.theoj.org/papers/10.21105/joss.02160/status.svg
   :target: https://doi.org/10.21105/joss.02160

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