[PRE REVIEW]: Cleaving: a LAMMPS package to compute surface free energies

[editorialbot]

Submitting author: !--author-handle-->@demonico85<!--end-author-handle-- (Nicodemo Di Pasquale) Repository: https://github.com/demonico85/cleaving Branch with paper.md (empty if default branch): joss Version: v1.0.0 Editor: !--editor-->@mbarzegary<!--end-editor-- Reviewers: @ptmerz, @alexgorfer Managing EiC: Kevin M. Moerman

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Thanks for submitting your paper to JOSS @demonico85. Currently, there isn't a JOSS editor assigned to your paper.

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[Kevin-Mattheus-Moerman]

@editorialbot check repository

[editorialbot]

Software report:

github.com/AlDanial/cloc v 1.88  T=0.17 s (613.6 files/s, 115968.2 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
C++                             18           2790           1365           6812
Bourne Shell                    32            823            220           2360
Fortran 90                      11            619            210           1254
C/C++ Header                    18            513            526            671
Markdown                        15            192              0            443
TeX                              2             13              0            165
Python                           2             78             70            149
YAML                             2             13              4             56
MATLAB                           1             24              2             31
Solidity                         1             14              0             30
make                             1              4              7              9
-------------------------------------------------------------------------------
SUM:                           103           5083           2404          11980
-------------------------------------------------------------------------------

gitinspector failed to run statistical information for the repository

[editorialbot]

Wordcount for paper.md is 1419

[editorialbot]

Failed to discover a valid open source license

[Kevin-Mattheus-Moerman]

@editorialbot generate pdf

[editorialbot]

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

[Kevin-Mattheus-Moerman]

@editorialbot check references

[editorialbot]

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

OK DOIs

- None

MISSING DOIs

- 10.1063/1.1563248 may be a valid DOI for title: Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
- 10.1016/j.cpc.2021.108171 may be a valid DOI for title: LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
- 10.1063/5.0028219 may be a valid DOI for title: Shuttleworth equation: A molecular simulations perspective
- 10.1038/124119a0 may be a valid DOI for title: The collected works of J. Willard Gibbs.
- 10.1063/1.445633 may be a valid DOI for title: Molecular dynamics investigation of the crystal–fluid interface. I. Bulk properties
- 10.1063/1.449884 may be a valid DOI for title: Molecular dynamics investigation of the crystal–fluid interface. VI. Excess surface free energies of crystal–liquid systems
- 10.1103/physrevlett.94.086102 may be a valid DOI for title: Crystal structure and interaction dependence of the crystal-melt interfacial free energy
- 10.1063/1.1563248 may be a valid DOI for title: Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
- 10.1103/physrevlett.100.036104 may be a valid DOI for title: Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface
- 10.1016/j.commatsci.2018.08.035 may be a valid DOI for title: Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential
- 10.1016/j.commatsci.2013.03.018 may be a valid DOI for title: Molecular dynamics calculation of solid–liquid interfacial free energy and its anisotropy during iron solidification
- 10.1063/1.4967521 may be a valid DOI for title: Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces
- 10.1063/5.0028653 may be a valid DOI for title: Computation of solid–fluid interfacial free energy in molecular systems using thermodynamic integration

INVALID DOIs

- None

[Kevin-Mattheus-Moerman]

@demonico85 I am the AEiC for this track and here to help with initial steps.

• [ ] It looks like the license was not detected on your joss branch. We can work around this but it may be easier to make sure that branch is complete too.
• [ ] Can you check the potentially missing DOIs above ☝️ ? You can amend your .bib file and update the paper by calling: @editorialbot generate pdf and you can then check the references again by calling: @editorialbot check references

[Kevin-Mattheus-Moerman]

@richardjgowers I've just invited you as editor for another submission. If this one is more suitable let me know if you'd like to take this one instead or in addition. Thanks!

[lorenzo-rovigatti]

@editorialbot generate pdf

[editorialbot]

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

[lorenzo-rovigatti]

@editorialbot check references

[editorialbot]

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

OK DOIs

- 10.1063/1.1563248 is OK
- 10.1016/j.cpc.2021.108171 is OK
- 10.1021/acs.jpca.2c00604 is OK
- 10.1063/5.0028219 is OK
- 10.1038/124119a0 is OK
- 10.1063/1.445633 is OK
- 10.1063/1.449884 is OK
- 10.1103/PhysRevLett.85.4751 is OK
- 10.1103/physrevlett.94.086102 is OK
- 10.1063/1.1563248 is OK
- 10.1103/physrevlett.100.036104 is OK
- 10.1021/ct300193e is OK
- 10.1016/j.commatsci.2018.08.035 is OK
- 10.1016/j.commatsci.2013.03.018 is OK
- 10.1063/1.4967521 is OK
- 10.1063/5.0028653 is OK

MISSING DOIs

- None

INVALID DOIs

- None

[demonico85]

@Kevin-Mattheus-Moerman

We have fixed the problem with the references and the license.

We also identified two possible reviewers @ptmerz @corettialessandro

@lorenzo-rovigatti is another author of the submitted paper and is participating to the review process

[Kevin-Mattheus-Moerman]

@editorialbot invite @mbarzegary as editor

[editorialbot]

Invitation to edit this submission sent!

[mbarzegary]

@editorialbot assign me as editor

[editorialbot]

Assigned! @mbarzegary is now the editor

[mbarzegary]

Hi @ptmerz @corettialessandro @anilkunwar 👋 Would any of 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

Paper: https://raw.githubusercontent.com/openjournals/joss-papers/joss.05807/joss.05807/10.21105.joss.05807.pdf Software: https://github.com/demonico85/cleaving

[ptmerz]

Yes, I can help reviewing this submission!

[corettialessandro]

Hi, I really have no time now, but I can recommend my colleague Alexander Gorfer (@alexgorfer). He said he would be happy to review the submission.

[mbarzegary]

thank you @ptmerz and @corettialessandro

hi @alexgorfer, can you please confirm your availability for reviewing this submission so that we can start the review?

[mbarzegary]

@editorialbot add @ptmerz as reviewer

[editorialbot]

@ptmerz added to the reviewers list!

[alexgorfer]

Hi @mbarzegary

Sure! Thanks for having me.

[mbarzegary]

@editorialbot add @alexgorfer as reviewer

[editorialbot]

@alexgorfer added to the reviewers list!

[mbarzegary]

@editorialbot start review

[editorialbot]

OK, I've started the review over in https://github.com/openjournals/joss-reviews/issues/5886.