Port citation to CITATION.cff format

[oerc0122]

Description of work
Migrate citations to standard CITATION.cff format

Fixes
N/A

To test
No code changes.
Verify details.
Can add ORCIDs, should add all contributors?, etc

[MBartkowiakSTFC]

The MDANSE_GUI package was written from scratch and I am pretty confident that the code of the GUI contains contributions from the following authors, listed alphabetically:
Raunakk Banerjee
Maciej Bartkowiak
Rob Buchanan
Chi Y. Cheng
Eric Pellegrini
Jacob Wilkins

In the case of MDANSE package and the documentation, I am not always able to attribute code to a specific author. This is the largest list of possible MDANSE authors that I managed to come up with, listed alphabetically:
Bachir Aoun
Raunakk Banerjee
Maciej Bartkowiak
Rob Buchanan
Vania Calandrini
Paolo Calligari
Chi Y. Cheng
Miguel Angel Gonzales
Gael A. Goret
Konrad Hinsen
Mark Johnson
Gerald Kneller
Franz Lang
Ashley Meigh
Sanghamitra Mukhopadhyay
Krzysztof Murzyn
Eric Pellegrini
Remi Perenon
Tomasz Rog
Slawomir Stachura
Rastislav Turanyi
Jacob Wilkins

[MBartkowiakSTFC]

Ideally, I would like to ask everyone mentioned above if they want to be included in the list of MDANSE authors. However, so far I have not managed to find contact details for Bachir Aoun, Vania Calandrini, Gael A. Goret, Krzysztof Murzyn, Tomasz Rog and Slawomir Stachura.

@khinsen @gonzalezma @sanghamitra-mukhopadhyay @franzlang @mark-johnson-1966 @raunakkbanerjee @ashmeigh @eurydice76 @RastislavTuranyi @perenon please let me know:

1. Do you agree to your name being included in the list of MDANSE authors?
2. If so, what affiliation should we use in connection to your name?
3. Are there any other details you would like us to include (e.g. ORCID number)?
4. Can you think of any other names that are missing from the list above and should be included?
5. Do you know how to contact some of the people mentioned here? (If you do, could you send them a link to this PR?)

You can add comments here, or if you prefer you are also welcome to email us using the [email protected] address.

[gonzalezma]

• Do you agree to your name being included in the list of MDANSE authors?
  No problem for me, but in my case I don't know if I 'deserve' it, in the sense that I don't think that there is a single line of code coming from me. I guess if one counts the documentation or considers the collaboration in a large sense, I maybe considered among the authors. However, as there is already a long list, perhaps one should make a distinction between main authors and 'external' contributors, in order to not dilute the effort of the main authors among a very long list.

• If so, what affiliation should we use in connection to your name?
  Institut Laue-Langevin
  71 avenue des Martyrs
  38042 Grenoble Cedex 9
  France

• Are there any other details you would like us to include (e.g. ORCID number)?
  ORCID: 0000-0002-3478-0215

• Can you think of any other names that are missing from the list above and should be included?
  No

• Do you know how to contact some of the people mentioned here? (If you do, could you send them a link to this PR?)
  I will try to contact Bachir Aoun, Vania Calandrini and Gael Goret.

[ggoret]

Hello all, thanks @gonzalezma for following up the issue. No problem to include my name, I effectively contribute to the first version of MDANSE (10 years ago changed from the name nMolDyn) working with Eric Pellegrini. We even publish a nice article on it : https://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00571 Could you reference my personnal email [email protected] ? I'm no longer belong to a scientific institut (working in the industry now), so no affiliation and ORCID either. nota-bene : I have no middle name : simply Gael Goret. Thank you.

[khinsen]

This is a tough question because academic and FLOSS conventions for authorship are different. By academic standards, I didn't contribute anything to MDANSE since it started under that name, and therefore I am not an author. My contribution was to nMOLDYN, from which MDANSE started as a fork. By academic standards, the correct way to handle this is to acknowledge the origin of MDANSE in nMOLDYN and cite nMOLDYN authors at that point.

By FLOSS standards, anyone who contributed in whatever way to the current state of the codebase is a contributor (I don't see the term "author" used much).

This difference relates to different consequences. In academia, an author is credited for work but also assumes responsibility for its quality. In FLOSS, quality control is seen as coming out of a collective process rather than from individual responsibility. And FLOSS licenses downplay responsibility by clearly rejecting its legal sides.

Since CITATION.cff is about citation in academic works, I take the role of the academic and therefore do not consider myself a co-author of MDANSE.

[khinsen]

As for the other people you mention, Tomasz Róg sadly passed away a few years ago. Krzysztof Murzyn is at Jagellonian Univerity Kraków, and since his e-mail is cited on public Web pages (e.g. here), I don't mind quoting it here: [email protected]. I don't have contact information for Sławomir Stachura, but his ResearchGate profile says that he works at Ardigen, so it should be possible to reach him there.

[MBartkowiakSTFC]

As for the other people you mention, Tomasz Róg sadly passed away a few years ago. Krzysztof Murzyn is at Jagellonian Univerity Kraków, and since his e-mail is cited on public Web pages (e.g. here), I don't mind quoting it here: [email protected]. I don't have contact information for Sławomir Stachura, but his ResearchGate profile says that he works at Ardigen, so it should be possible to reach him there.

Thank you for the contact information. Sorry to hear about Tomasz.
I will contact Krzysztof and Sławomir to let them know about this PR.

[bachiraoun]

This is Bachir Aoun

Do you agree to your name being included in the list of MDANSE authors?
If nmoldyn authors/developers are considered authors, then yes.

If so, what affiliation should we use in connection to your name?
fullrmc LLC, Dallas, Texas 75002, USA

Are there any other details you would like us to include (e.g. ORCID number)?
ORCID: https://orcid.org/0000-0001-8965-9423

Can you think of any other names that are missing from the list above and should be included?
No

Do you know how to contact some of the people mentioned here? (If you do, could you send them a link to this PR?)
No

[raunakkbanerjee]

Do you agree to your name being included in the list of MDANSE authors?

• Yes

If so, what affiliation should we use in connection to your name?

• Science and Technology Facilities Council

Are there any other details you would like us to include (e.g. ORCID number)?

• No

Can you think of any other names that are missing from the list above and should be included?

• No

Do you know how to contact some of the people mentioned here? (If you do, could you send them a link to this PR?)

• No

[eurydice76]

Do you agree to your name being included in the list of MDANSE authors?

Yes of course

If so, what affiliation should we use in connection to your name?

Institut Laue Langevin

Are there any other details you would like us to include (e.g. ORCID number)?

No

Can you think of any other names that are missing from the list above and should be included?

I think to give more recognition for the hard work that has been actually done by the core people of the project, the ones who
did nothing or few on the project should intuitively by themselves not propose to be in the authors list. For instance, I fully
understand and appreciate the positions of @bachiraoun or @gonzalezma or @khinsen who recognize that their contributions
to the project may not deserve to be considered as an authorship. For some others, I do not really understand when I see their
true contribution in term of serious coding as showed by their commit history.

Do you know how to contact some of the people mentioned here? (If you do, could you send them a link to this PR?)

No