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NWChemEx / PluginPlay

An inversion-of-control framework for developing modular scientific software.
https://nwchemex.github.io/PluginPlay/
Apache License 2.0
10 stars 2 forks source link

New Name? #44

Closed ryanmrichard closed 6 years ago

ryanmrichard commented 6 years ago

@keipertk presented me this link which is for the Atomic Simulation Environment. It's quite close to Simulation Development Environment. Also @keipertk's "market testing", i.e., a talk to computational chemists, suggests that it's not clear that the SDE is designed for chemistry.

The overall question is then: do we want to rename the SDE? If so, suggestions? All thoughts are welcome.

hjjvandam commented 6 years ago

Hi Ryan,

I know the Atomic Simulation Environment (ASE) which combines a variety of methods and codes (not just one code, not just ab-initio, not just chemistry either). At some level you can think of ASE as an open source variety of ChemShell (http://www.cse.scitech.ac.uk/ccg/software/chemshell/manual/) although ChemShell focusses on QM/MM simulations.

Simulation Development Environment (SDE) does not obviously refer to Chemistry. However, I would be careful with making the name to chemistry specific. With NWChem we have already run into the problem that everyone thinks that this code ONLY does chemistry and people overlook its materials science capabilities. Of course we should also avoid names that clash with ASE as that is already an established effort. In addition, Three Letter Acronyms (TLAs) are a well established things as well. So something like the Chemistry and Material Simulation Development Environment (CMSDE) tends to overkill (the Society for the Preservation and Encouragement of Barber Shop Quartet Singing in America (SPEBSQSA) was originally proposed as a joke, for obvious reasons, imagine that as a prefix). We could try Atomistic Simulation Development Environment (ASDE). The full name is close to the full name of ASE but the acronym seems different enough to me. If we want to differentiate ourselves more we could use the name Atomistic Simulation Development Framework (ASDF) which should certainly be different enough. Unfortunately, ASDF is also the name of a meme effort (see: https://knowyourmeme.com/memes/asdfmovie). So unless you like trains (https://www.youtube.com/watch?v=5DjOL2we8ko), or cows that love going skateboards (https://www.youtube.com/watch?v=olit-B5Yldc) this might not be a good name.

Maybe then CMSDE is a touch long but still better than some of the alternatives?

Best wishes,

   Huub

Hubertus van Dam, 631-344-6020, hvandam@bnl.gov Brookhaven National Laboratory

From: Ryan Richard notifications@github.com Reply-To: NWChemEx-Project/SDE reply@reply.github.com Date: Thursday, July 19, 2018 at 12:12 PM To: NWChemEx-Project/SDE SDE@noreply.github.com Cc: Subscribed subscribed@noreply.github.com Subject: [NWChemEx-Project/SDE] New Name? (#44)

@keipertkhttps://github.com/keipertk presented me this linkhttps://wiki.fysik.dtu.dk/ase/ which is for the Atomic Simulation Environment. It's quite close to Simulation Development Environment. Also @keipertkhttps://github.com/keipertk's "market testing", i.e., a talk to computational chemists, suggests that it's not clear that the SDE is designed for chemistry.

The overall question is then: do we want to rename the SDE? If so, suggestions? All thoughts are welcome.

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twindus commented 6 years ago

I agree that SDE is kind of generic, but isn't that sort of the idea? The one thing I don't like about CMSDE is that it is perhaps to specific. What about biological systems? If we were to change the name, I think ASDE or ASDF would be better since it says more about the scale of the simulations instead of the science that you can do with it.

Do you want to see a magic trick?

ryanmrichard commented 6 years ago

@hjjvandam and @twindus keeping it generic is certainly advisable. In fact, ignoring the actual property types (which probably don't belong in this repo anyways) there's nothing in SDE that actually ties it to chemistry. In fact I've been contemplating switching the dependency order of LibChemist and SDE (as it stands SDE depends on LibChemist). If we make LibChemist depend on SDE this opens up the possibility for including modules in LibChemist, say for wrapping the various algorithms for partitioning a system. This also would suggest moving the default data up into LibChemist (again; that's where it used to be anyways...). I'd vote against ASDF given that it'll be hard to search for (unless we can become more popular than the meme. On that note SDE (particularly SDE chemistry) really doesn't return much in terms of searches.

@twindus yes I want to see a magic trick (I'm guessing I'm missing a reference to something).

keipertk commented 6 years ago

I'm sure some of the confusion can be attributed to the way I presented the SDE - but I think it would be beneficial in the long run to change the name. Ideally we can choose something before the CISE review period so we can publish using the new name.

t should definitely include "Framework" imo. That's really what the SDE is. My favorite term for covering the scope of applications without being too specific is "molecular science" from MolSSI.

MSF Molecular Simulation Framework MSF Molecular Software Framework MSDF '' '' Development Framework MSSF Molecular Science Software Framework (probably too close to MolSSI) MSSF Molecular Simulation Software Framework

ryanmrichard commented 6 years ago

@keipertk IMHO MSF is too close to MS/MSFT, uber common abbreviations in computer science for some reason....

keipertk commented 6 years ago

That's fair. Interestingly when I google "MSF", most of the results are about Doctors without Borders...

twindus commented 6 years ago

@ryanmrichard It is a reference to one of the videos that @hjjvandam posted.

wadejong commented 6 years ago

To me a framework involves LibChemist and other things. I agree with Theresa, having it generic is good and defines the goal. I agree with Ryan on how dependencies would be.

State side again, will be getting up to date tomorrow.

Bert

On Jul 20, 2018, at 2:54 PM, Theresa Windus notifications@github.com wrote:

@ryanmrichard It is a reference to one of the videos that @hjjvandam posted.

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ryanmrichard commented 6 years ago

As a reminder, we agreed to vote on whether or not we're going to change the name of the SDE by today. As a convenience, I've collected the choices into one post:

@hjjvandam suggested:

@keipertk suggested:

ryanmrichard commented 6 years ago

@Straatsma suggested:

hjjvandam commented 6 years ago

Other suggestions:

Hubertus van Dam, 631-344-6020, hvandam@bnl.gov Brookhaven National Laboratory

From: Ryan Richard notifications@github.com Reply-To: NWChemEx-Project/SDE reply@reply.github.com Date: Wednesday, August 1, 2018 at 3:40 PM To: NWChemEx-Project/SDE SDE@noreply.github.com Cc: "Van Dam, Hubertus" hvandam@bnl.gov, Mention mention@noreply.github.com Subject: Re: [NWChemEx-Project/SDE] New Name? (#44)

@Straatsmahttps://github.com/Straatsma suggested:

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ryanmrichard commented 6 years ago

This is a website that will generate acronyms given a set of words. This will allow you to specify the beginning/end of a word. This is a list of cool words

ryanmrichard commented 6 years ago

For just cool words I like:

wadejong commented 6 years ago

SiREn , Simulation Research Environment SimPlE, Simulation Platform and Environment DESi, Development Environment for Simulations (Though there is a DESi neutrino experiment)

On Wed, Aug 1, 2018 at 1:38 PM, Hubertus van Dam notifications@github.com wrote:

Other suggestions:

  • SiDEn: Simulation Development Environment (also Danish for “since”)
  • SiDeF: Simulation Development Framework (also a programming language)
  • SiSyEn: Simulation Synthesis Environment (also an online art platform)
  • MoCoEn: Model Construction Environment (also a mountain in the Andes)
  • MoCoF: Model Construction Framework (also a furniture company)
  • MoSyEn: Model Synthesis Environment (also a family name)
  • MoSyF: Model Synthesis Framework I like SiDEn although you could even shorten that to SiDE.

Hubertus van Dam, 631-344-6020, hvandam@bnl.gov Brookhaven National Laboratory

From: Ryan Richard notifications@github.com Reply-To: NWChemEx-Project/SDE reply@reply.github.com Date: Wednesday, August 1, 2018 at 3:40 PM To: NWChemEx-Project/SDE SDE@noreply.github.com Cc: "Van Dam, Hubertus" hvandam@bnl.gov, Mention < mention@noreply.github.com> Subject: Re: [NWChemEx-Project/SDE] New Name? (#44)

@Straatsmahttps://github.com/Straatsma suggested:

  • MDE model development environment

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