Proposal: Scientific Software

Stack Exchange sites are meant to be scoped around very specific areas of study.

To make it bigger I invited my friend from bio-imaging to ask some example questions, and that's why we had example questions about brain imaging software.

However what if we restricted it to a very specific area of study. What I have in mind is the following: I regularly follow the Q/A forums for ORCA, CFOUR, MOLPRO, DIRAC, MOLCAS, MRCC, PSI4, ACESII, NWCHEM, GAMESS(US), GAMESS(UK) and DALTON, and too many times I've felt that these 8 forums need to be:

  1. combined into one, so that if a problem can be solved better in CFOUR than in DALTON (or if the expert that knows the answer to a question is active in the CFOUR forum but not the DALTON one), the asker has more chance of getting a helpful (or accurate!) answer,
  2. put in a consistent place where people are rewarded for helping each other (the upvotes and downvotes).

Interestingly, the two software packages that are by far the most widely used: ADF and GAUSSIAN, don't seem to have any Q/A forum at all! So this would be aplace to ask questions about these two.

ORCA was getting so many questions per day that I unsubscribed from the mailing list back in 2013: enter image description here

But I still regularly follow the CFOUR mailing list: enter image description here

And the DIRAC Google Group: enter image description here

And the Psi4 forum (this is a weekly digest, and each email contains several questions): enter image description here

And the MOLPRO one: enter image description here

MOLCAS questions are asked to the 417 members of the Facebook group, but not everyone has Facebook so this is preventing the Q/A community from reaching its full potential:

enter image description here

I've got feedback from users of these forums and they are interested in a global Q/A site for this collection of software packages, many which do the same things in different ways. However people are not just going to start asking questions on some SE that is already established with 95% of the questions not being software based. The active members in these communities are interested in helping users of these software packages, not in questions about the scientific field itself.

If questions about scientific software are too domain specific for a site like Super User, questions about the tools and applications used by a scientific community should be asked on one of the Stack Exchange science sites set up specifically to host that subject space

SuperUser is not appropriate for this community.
Furthermore there is not a science SE that hosts this subject space. Some questions could loosely go on some SE's, but it will get confusing. Some ORCA questions would go on one SE and others on another SE, and others on another SE, and there's a reason why that hasn't started happening yet. A specific SE for this community of software users which has a population in the 1000s or 10,000s would be a place where people would start asking questions.

If the proposal has no chance on the StackExchange Network, is there an API or set of templates we could use to get started on our own website with a similar voting format?

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    The computational-chemistry tag has 670 questions on Chemistry. You are most welcome to ask your chemistry-related questions regarding many of these packages there. – jonsca Aug 31 at 22:26
  • (ah, you have been a member for quite some time! my bad - well, the offer still stands for anyone else) – jonsca Aug 31 at 22:28
  • @jonsca: Sure, but have you thought about why none of the thousands of questions on the above forums are not being asked at the computational-chemistry tag of the ChemistrySE? Maybe because Chemistry is an extremely broad SE that would not be fun to follow if you are only interested in software? What about the materials engineers, solid-state-physicists, atomic and optical physicists, condensed matter physicist, quantum gravity theorists, quantum computing researchers? You think they'll ask their question on a Chemistry SE ? – user1271772 Aug 31 at 22:29
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    Oh, no, I totally understand your justification for the proposal. I was merely extending a friendly offer to where some of the questions could be asked right away if people weren't aware. I feel like trying to narrow your list of software to a lowest common denominator (probably easier said than done) and proposing a site around that would be more palatable to the Area 51 arena. – jonsca Aug 31 at 22:39
  • @jonsca. Thank you, I made the mistake of trying to make the original proposal big (invited my brain-imaging software friend, bioinformatics people, and astrophysicists). I didn't know that it had to be so specific and that it would get rejected. How about "chemical and materials physics software" as a lowest common denominator: ORCA, CFOUR, MOLPRO, DIRAC, MOLCAS, MRCC, PSI4, ACESII, NWCHEM, GAMESS(US), GAMESS(UK), DALTON, QUANTUM ESPRESSO, VASP, QMC PACK, TURBOMOLE, OpenAtom, GRASP, PyQuil, Quiskit, qTip, FeynDyn, BATHfit, Liquid, and SOLID. – user1271772 Aug 31 at 22:48
  • See GRASP is only for atoms (not chemistry). Quantum Espresso is for materials, solid-state, condensed matter. PyQuil, Quiskit, qTip, FeynDyn, BATHfit, Liquid, and SOLID are for quantum computing, but only Quiskit gets questions on the quantum computing SE. But also a lot of the quantum CHEMISTRY software is used by physicist, see this relativistic coupled cluster calculation for the gold ATOM (not molecule) published in Physical Review Letters: – user1271772 Aug 31 at 22:50
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    The quantum physicists can certainly swallow their pride and ask the quantum chem software questions on Chemistry :) – jonsca Aug 31 at 22:52
  • I wish they would, but that doesn't mean they will do it. Especially people doing atomic or sub-atomic physics. Coupled cluster was originally used for nuclear physics (see 1957 and 1960 papers published in Nuclear Physics by Fritz and Kummel), then in 1966 Jiri Cizek brought it to chemistry and now CCSD(T) is called the "gold standard" in quantum chemistry. But there's still people doing coupled cluster on sub-atomic physics problems. FCIQMC was also invented in the context of nuclear physics in Japan before Ali Alavi re-invented it in chemistry. the quantum computing software also isn't chem – user1271772 Aug 31 at 23:13

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