Closed editorialbot closed 4 months ago
Hello humans, 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
Software report:
github.com/AlDanial/cloc v 1.90 T=1.96 s (772.1 files/s, 404611.5 lines/s)
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Language files blank comment code
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XML 254 411 1385 347375
Objective-C++ 151 0 0 267460
C++ 409 11012 12633 63765
SVG 7 6 6 22429
C/C++ Header 299 5335 9657 16244
Bourne Shell 121 952 1588 4848
reStructuredText 51 1841 1247 4479
Python 33 995 1186 3222
Perl 25 370 507 2192
CMake 61 222 343 1941
PO File 20 533 985 1487
YAML 16 19 9 717
TeX 6 99 11 638
HTML 6 42 8 438
MUMPS 20 0 0 381
Markdown 9 93 0 353
Jupyter Notebook 8 0 2266 210
Bourne Again Shell 2 34 39 204
ReasonML 3 0 0 90
Dockerfile 5 10 0 24
CSV 1 0 0 16
CSS 3 1 3 8
JavaScript 2 0 0 2
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SUM: 1512 21975 31873 738523
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Commit count by author:
5568 Christoph Junghans
1224 JoshuaSBrown
1161 Jens Wehner
1047 Votca Bot
813 Victor Ruehle
756 Jens
661 Denis Andrienko
538 Bjoern Baumeier
430 felipez
419 jenswehner
304 Carl Poelking
261 wehner
237 12AngryMen
216 rubengerritsen
208 marvinbernhardt
203 Joshua Scott Brown
195 Jeroen van der Holst
154 James Kirkpatrick
135 Thorsten Vehoff
126 Falk May
120 Nicolas Renaud
106 B. Baumeier
105 felipeZ
103 Pranav Madhikar
103 jwehner
97 Pascal Kordt
90 Alexander Lukyanov
90 JavierSijen
86 Sebastian Fritsch
75 Sikandar Mashayak
73 NicoRenaud
73 Vivek Sundaram
58 Joshua S Brown
52 Nico
44 sundaramvivek10
43 Christoph Scherer
43 schererc
41 Jakub Krajniak
41 gtirimbo
40 Konstantin Koschke
34 Andrey Brukhno
34 felipe
33 Ruben Gerritsen
30 Georg Hahn
30 Manuel Schrader
29 Majklikikik
29 Rene Halver
26 Tristan Bereau
19 Javier
15 Onur
15 Yuriy Khalak
13 Anton Melnyk
12 Olga Bezkorovaynaya
9 Alexander Malafeev
9 David Rosenberger
9 Gianluca Tirimbo
8 Suvayu Ali
6 drosen285
6 floaltvater
5 Cahit Dalgicdir
5 b2bagher
5 jdmoore2004
4 Pritam Ganguly
4 Tirimbo, G
4 abrukhno
3 Klaus Kaempf
3 The Codacy Badger
3 Tiago Espinosa
3 Zhen-Hao Xu
3 baumeier
2 Jurriaan H. Spaaks
2 Nicholas Breen
2 Thomas Spura
2 Torsten Sachse
2 ipelupessy
2 ricalessandri
2 zch079
1 Alexander Alexander
1 Bernhard M. Wiedemann
1 Codacy Badger
1 Dominic Roehm
1 Florian Weik
1 Frank Zack
1 Haoxiang Zhao
1 Inti Pelupessy
1 Jan Janssen
1 Jean-Noël Grad
1 Louis Vernon
1 Mara Jochum
1 Marc Barbry
1 Marc Robinson
1 Michael Cho
1 Sikandar Y. Mashayak
1 Stas Bevc
1 Tonalli R.-L
1 Vitaliy Starchenko
1 Zhongquan Chen
1 behnaz
1 felipe zapata
1 hx-zhao
1 razziel89
Paper file info:
📄 Wordcount for paper.md
is 3062
✅ The paper includes a Statement of need
section
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):
OK DOIs
- 10.1063/5.0006074 is OK
- 10.1063/5.0004635 is OK
- 10.1002/jcc.1056 is OK
- 10.1063/1.4986887 is OK
- 10.1016/j.softx.2017.11.002 is OK
- 10.1021/ct050190 is OK
- 10.1002/wcms.81 is OK
- 10.1103/PhysRevE.52.3730 is OK
- 10.1140/epjst/e2016-60120-1 is OK
- 10.1063/1.2646614 is OK
- 10.1039/B901511F is OK
- 10.1063/1.1543142 is OK
- 10.1021/acs.jctc.2c00665 is OK
- 10.1063/5.0038633 is OK
- 10.1080/17415977.2019.1710504 is OK
- 10.1021/acs.jpcb.7b09993 is OK
- 10.1063/1.5027645 is OK
- 10.1021/ct301019v is OK
- 10.1021/acs.jpcb.3c04473 is OK
- 10.1021/acs.jctc.9b01256 is OK
- 10.1109/TPDS.2021.3097283 is OK
- 10.21105/joss.04115 is OK
MISSING DOIs
- No DOI given, and none found for title: Fidgit: An ungodly union of GitHub and Figshare
- 10.1021/ct300544e may be a valid DOI for title: A Simple, Exact Density-Functional-Theory Embeddin...
- No DOI given, and none found for title: Intel Math Kernel Library. Reference Manual
- No DOI given, and none found for title: Libint: A library for the evaluation of molecular ...
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: pybind11 – Seamless operability between C++11 and ...
- No DOI given, and none found for title: The atomic simulation environment—a Python library...
- No DOI given, and none found for title: Hierarchical Data Format, version 5
- No DOI given, and none found for title: MPI-P Fork of VOTCA
INVALID DOIs
- https://doi.org/10.1016/j.cpc.2016.06.019 is INVALID because of 'https://doi.org/' prefix
- https://doi.org/10.1016/j.cpc.2014.01.018 is INVALID because of 'https://doi.org/' prefix
- https://doi.org/10.1002/jcc.21717 is INVALID because of 'https://doi.org/' prefix
License info:
✅ License found: Apache License 2.0
(Valid open source OSI approved license)
👋🏼 @junghans @gomartini-collab @TariniHardikar this is the review thread for the paper. All of our communications will happen here from now on.
As a reviewer, the first step is to create a checklist for your review by entering
@editorialbot generate my checklist
as the top of a new comment in this thread.
These checklists contain the JOSS requirements. As you go over the submission, please check any items that you feel have been satisfied. The first comment in this thread also contains links to the JOSS reviewer guidelines.
The JOSS review is different from most other journals. Our goal is to work with the authors to help them meet our criteria instead of merely passing judgment on the submission. As such, the reviewers are encouraged to submit issues and pull requests on the software repository. When doing so, please mention openjournals/joss-reviews#REVIEW_NUMBER so that a link is created to this thread (and I can keep an eye on what is happening). Please also feel free to comment and ask questions on this thread. In my experience, it is better to post comments/questions/suggestions as you come across them instead of waiting until you've reviewed the entire package.
We aim for reviews to be completed within about 2-4 weeks. Please let me know if any of you require some more time. We can also use EditorialBot (our bot) to set automatic reminders if you know you'll be away for a known period of time.
Please feel free to ping me (@srmnitc ) if you have any questions/concerns, thanks again for the submission, and for thr reviews
:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:
:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:
Hello @junghans, here are the things you can ask me to do:
# List all available commands
@editorialbot commands
# Get a list of all editors's GitHub handles
@editorialbot list editors
# Adds a checklist for the reviewer using this command
@editorialbot generate my checklist
# Set a value for branch
@editorialbot set joss-paper as branch
# Run checks and provide information on the repository and the paper file
@editorialbot check repository
# Check the references of the paper for missing DOIs
@editorialbot check references
# Generates the pdf paper
@editorialbot generate pdf
# Generates a LaTeX preprint file
@editorialbot generate preprint
# Get a link to the complete list of reviewers
@editorialbot list reviewers
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):
OK DOIs
- 10.1063/5.0006074 is OK
- 10.1063/5.0004635 is OK
- 10.1002/jcc.1056 is OK
- 10.1016/j.cpc.2016.06.019 is OK
- 10.1021/ct300544e is OK
- 10.1063/1.4986887 is OK
- 10.1016/j.softx.2017.11.002 is OK
- 10.1021/ct050190 is OK
- 10.1002/wcms.81 is OK
- 10.1103/PhysRevE.52.3730 is OK
- 10.1140/epjst/e2016-60120-1 is OK
- 10.1063/1.2646614 is OK
- 10.1039/B901511F is OK
- 10.1063/1.1543142 is OK
- 10.1021/acs.jctc.2c00665 is OK
- 10.1063/5.0038633 is OK
- 10.1080/17415977.2019.1710504 is OK
- 10.1016/j.cpc.2014.01.018 is OK
- 10.1021/acs.jpcb.7b09993 is OK
- 10.1063/1.5027645 is OK
- 10.1002/jcc.21717 is OK
- 10.1021/ct301019v is OK
- 10.1021/acs.jpcb.3c04473 is OK
- 10.1021/acs.jctc.9b01256 is OK
- 10.1109/TPDS.2021.3097283 is OK
- 10.21105/joss.04115 is OK
MISSING DOIs
- No DOI given, and none found for title: Fidgit: An ungodly union of GitHub and Figshare
- No DOI given, and none found for title: Intel Math Kernel Library. Reference Manual
- No DOI given, and none found for title: Libint: A library for the evaluation of molecular ...
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: pybind11 – Seamless operability between C++11 and ...
- No DOI given, and none found for title: The atomic simulation environment—a Python library...
- No DOI given, and none found for title: Hierarchical Data Format, version 5
- No DOI given, and none found for title: MPI-P Fork of VOTCA
INVALID DOIs
- None
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):
OK DOIs
- 10.1063/5.0006074 is OK
- 10.1063/5.0004635 is OK
- 10.1002/jcc.1056 is OK
- 10.1016/j.cpc.2016.06.019 is OK
- 10.1021/ct300544e is OK
- 10.1007/978-3-319-06486-4_7 is OK
- 10.1063/1.4986887 is OK
- 10.1016/j.softx.2017.11.002 is OK
- 10.1021/ct050190 is OK
- 10.1002/wcms.81 is OK
- 10.1103/PhysRevE.52.3730 is OK
- 10.1140/epjst/e2016-60120-1 is OK
- 10.1063/1.2646614 is OK
- 10.1039/B901511F is OK
- 10.1063/1.1543142 is OK
- 10.1021/acs.jctc.2c00665 is OK
- 10.1063/5.0038633 is OK
- 10.1080/17415977.2019.1710504 is OK
- 10.1088/1361-648X/aa680e is OK
- 10.1016/j.cpc.2014.01.018 is OK
- 10.1007/978-1-4419-7719-9_10 is OK
- 10.1021/acs.jpcb.7b09993 is OK
- 10.1063/1.5027645 is OK
- 10.1002/jcc.21717 is OK
- 10.1021/ct301019v is OK
- 10.1021/acs.jpcb.3c04473 is OK
- 10.1021/acs.jctc.9b01256 is OK
- 10.1109/TPDS.2021.3097283 is OK
- 10.21105/joss.04115 is OK
MISSING DOIs
- No DOI given, and none found for title: Libint: A library for the evaluation of molecular ...
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: pybind11 – Seamless operability between C++11 and ...
- No DOI given, and none found for title: MPI-P Fork of VOTCA
INVALID DOIs
- None
- No DOI given, and none found for title: Libint: A library for the evaluation of molecular ...
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: pybind11 – Seamless operability between C++11 and ...
We cited those 3 as suggested in their documents, no DOI available.
- No DOI given, and none found for title: MPI-P Fork of VOTCA
This one has no DOI either, and the repo is also currently unavailable, still investigating, but if that persists we might drop this citation.
@junghans thanks! My recommendation would be add the url
field in the software citations which would ensure that link appears in the paper. Without a direct link in the paper, it could be hard to find.
@junghans thanks! My recommendation would be add the
url
field in the software citations which would ensure that link appears in the paper. Without a direct link in the paper, it could be hard to find.
That was already the case.
- No DOI given, and none found for title: MPI-P Fork of VOTCA
This one has no DOI either, and the repo is also currently unavailable, still investigating, but if that persists we might drop this citation.
The repo is back online.
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):
OK DOIs
- 10.1063/5.0006074 is OK
- 10.1063/5.0004635 is OK
- 10.1002/jcc.1056 is OK
- 10.1016/j.cpc.2016.06.019 is OK
- 10.1021/ct300544e is OK
- 10.1007/978-3-319-06486-4_7 is OK
- 10.1063/1.4986887 is OK
- 10.5281/zenodo.10780719 is OK
- 10.1016/j.softx.2017.11.002 is OK
- 10.1021/ct050190 is OK
- 10.1002/wcms.81 is OK
- 10.1103/PhysRevE.52.3730 is OK
- 10.1140/epjst/e2016-60120-1 is OK
- 10.1063/1.2646614 is OK
- 10.1039/B901511F is OK
- 10.1063/1.1543142 is OK
- 10.1021/acs.jctc.2c00665 is OK
- 10.1063/5.0038633 is OK
- 10.1080/17415977.2019.1710504 is OK
- 10.5281/zenodo.5807779 is OK
- 10.1088/1361-648X/aa680e is OK
- 10.1016/j.cpc.2014.01.018 is OK
- 10.1007/978-1-4419-7719-9_10 is OK
- 10.1021/acs.jpcb.7b09993 is OK
- 10.1063/1.5027645 is OK
- 10.1002/jcc.21717 is OK
- 10.1021/ct301019v is OK
- 10.1021/acs.jpcb.3c04473 is OK
- 10.1021/acs.jctc.9b01256 is OK
- 10.1109/TPDS.2021.3097283 is OK
- 10.21105/joss.04115 is OK
- 10.1016/j.cpc.2021.108171 is OK
- 10.1016/j.cpc.2018.12.017 is OK
- 10.1140/epjst/e2019-800186-9 is OK
MISSING DOIs
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: MPI-P Fork of VOTCA
INVALID DOIs
- None
This is a bit ambiguous: Human and animal research: If the paper contains original data research on humans subjects or animals, does it comply with JOSS's human participants research policy and/or animal research policy? If the paper contains no such data, please check this item. So what to do: check if it is affirmative and check if it not affirmative? @srmnitc
This is a bit ambiguous: Human and animal research: If the paper contains original data research on humans subjects or animals, does it comply with JOSS's human participants research policy and/or animal research policy? If the paper contains no such data, please check this item. So what to do: check if it is affirmative and check if it not affirmative? @srmnitc
In this case, since there is on human/animal research, checking the box would be the appropriate response.
@gomartini-collab and @TariniHardikar just a small reminder from my side about the review! Thanks once again for your efforts.
I think I completed my review.
Sorry, I was traveling! Will get my full review in by July 12th.
I think I completed my review.
thanks a lot @gomartini-collab . I see that there are some unchecked boxes. If it is not applicable to the paper, please check it. If you feel the code needs improvement, could you please open an issue at the code repository, and mention here. We would need all boxes checked to go forward. Thanks once again!
This is the kind of things I am not sure:
Data sharing: If the paper contains original data, data are accessible to the reviewers. If the paper contains no original data, please check this item.
If I click here, I am accepting the paper has NO original data. This is how I understood this part. Now you asked me to click on it. I am very much confuse.
@gomartini-collab Sorry for the confusion from my comments. I will try to clarify the procedure. If the paper had presented some results, for example from a simulation, this data should be available to you as a reviewer to verify.
If the paper does not present any original data/results calculated with the code, as you pointed out, there is no data itself for you to verify and hence this box should be checked, and marked as completed. Does this answer your question?
The reproducibility point would be similar. If there is no original data presented, you do not need to verify that it is reproducible. Therefore, once again, you can check, and mark it as completed.
'Automated tests: Are there automated tests or manual steps described so that the functionality of the software can be verified?', this should only be marked as completed if the code has automated or manual steps. If not, it would be great if you raise an issue on the repository, and mention what you think is lacking.
You can also see more explanations here. Please let me know if its not clear, and thanks again for your time and effort in reviewing!
Things look great from my end - just one question for @junghans (or colleagues). I don't see any automated tests or any other test cases mentioned in the INSTALLATION link. Am I missing something here?
@TariniHardikar thanks for your review!
Yes, we have around 300 tests, that are under the test
target that cmake
generates. We run them as part of the CI and during pull requests as well.
I could make that more clear in the installation guide if that helps.
Documentation update in https://github.com/votca/votca/pull/1145.
Thank you so much for clarifying, and adding the clear documentation, @junghans! Things look great to me, VOTCA is a very well documented and wonderful package!
@TariniHardikar thanks, everything helps to improve the package!
@TariniHardikar @gomartini-collab thanks once again for your review, could you both please confirm that you recommend the publication of this package in JOSS? Once you give a short confirmation, I will go ahead with the rest of the steps. Thanks once again for your efforts!
Dear all, My community strive for such initiatives and certainly this work will become of great use. Thus, I endorse this manuscript for a JOSS publication. Kind regards.
This package is a great initiative, and I recommend it being published in JOSS!
@TariniHardikar and @gomartini-collab thanks once again for your efforts!
@junghans thanks for the nice package and for implementing the changes. There are some steps left from my side. We should be able to finish this up by Monday. Thanks for all the work!
@editorialbot set <DOI here> as archive
@editorialbot set <version here> as version
@editorialbot generate pdf
@editorialbot check references
and ask author(s) to update as needed@editorialbot recommend-accept
@junghans could you please take a look at the following items to finish this up:
If you cannot check the boxes here directly, feel free to copy it.
@editorialbot generate pdf
:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:
@editorialbot check references
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):
OK DOIs
- 10.1063/5.0006074 is OK
- 10.1063/5.0004635 is OK
- 10.1002/jcc.1056 is OK
- 10.1016/j.cpc.2016.06.019 is OK
- 10.1021/ct300544e is OK
- 10.1007/978-3-319-06486-4_7 is OK
- 10.1063/1.4986887 is OK
- 10.5281/zenodo.10780719 is OK
- 10.1016/j.softx.2017.11.002 is OK
- 10.1021/ct050190 is OK
- 10.1002/wcms.81 is OK
- 10.1103/PhysRevE.52.3730 is OK
- 10.1140/epjst/e2016-60120-1 is OK
- 10.1063/1.2646614 is OK
- 10.1039/B901511F is OK
- 10.1063/1.1543142 is OK
- 10.1021/acs.jctc.2c00665 is OK
- 10.1063/5.0038633 is OK
- 10.1080/17415977.2019.1710504 is OK
- 10.5281/zenodo.5807779 is OK
- 10.1088/1361-648X/aa680e is OK
- 10.1016/j.cpc.2014.01.018 is OK
- 10.1007/978-1-4419-7719-9_10 is OK
- 10.1021/acs.jpcb.7b09993 is OK
- 10.1063/1.5027645 is OK
- 10.1002/jcc.21717 is OK
- 10.1021/ct301019v is OK
- 10.1021/acs.jpcb.3c04473 is OK
- 10.1021/acs.jctc.9b01256 is OK
- 10.1109/TPDS.2021.3097283 is OK
- 10.21105/joss.04115 is OK
- 10.1016/j.cpc.2021.108171 is OK
- 10.1016/j.cpc.2018.12.017 is OK
- 10.1140/epjst/e2019-800186-9 is OK
MISSING DOIs
- No DOI given, and none found for title: Eigen v3
- No DOI given, and none found for title: MPI-P Fork of VOTCA
INVALID DOIs
- None
@editorialbot set 10.5281/zenodo.12750697 as archive
I'm sorry @junghans, I'm afraid I can't do that. That's something only editors are allowed to do.
@editorialbot set v2024.1 as version
I'm sorry @junghans, I'm afraid I can't do that. That's something only editors are allowed to do.
@junghans could you please take a look at the following items to finish this up:
- [x] Double check authors and affiliations (including ORCIDs) - please check Javier Sijen
- [x] Make a release of the software with the latest changes from the review and post the version number here. This is the version that will be used in the JOSS paper.
- [x] Archive the release on Zenodo/figshare/etc and post the DOI here.
- [x] Make sure that the title and author list (including ORCIDs) in the archive match those in the JOSS paper.
- [x] Make sure that the license listed for the archive is the same as the software license.
If you cannot check the boxes here directly, feel free to copy it.
@srmnitc all done.
@srmnitc And before we close this, could you remove the auxiliary "1" from the title of the issue.
@srmnitc do you need anything else from us?
Submitting author: !--author-handle-->@junghans<!--end-author-handle-- (Christoph Junghans) Repository: https://github.com/votca/votca Branch with paper.md (empty if default branch): master Version: v2024.1 Editor: !--editor-->@srmnitc<!--end-editor-- Reviewers: @gomartini-collab, @TariniHardikar Archive: 10.5281/zenodo.12750697
Status
Status badge code:
Reviewers and authors:
Please avoid lengthy details of difficulties in the review thread. Instead, please create a new issue in the target repository and link to those issues (especially acceptance-blockers) by leaving comments in the review thread below. (For completists: if the target issue tracker is also on GitHub, linking the review thread in the issue or vice versa will create corresponding breadcrumb trails in the link target.)
Reviewer instructions & questions
@gomartini-collab & @TariniHardikar, your review will be checklist based. Each of you will have a separate checklist that you should update when carrying out your review. First of all you need to run this command in a separate comment to create the checklist:
The reviewer guidelines are available here: https://joss.readthedocs.io/en/latest/reviewer_guidelines.html. Any questions/concerns please let @srmnitc know.
✨ Please start on your review when you are able, and be sure to complete your review in the next six weeks, at the very latest ✨
Checklists
📝 Checklist for @gomartini-collab
📝 Checklist for @TariniHardikar