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choderalab / software-development

A primer on software development best practices for computational chemistry
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LiveCOMS Article based on this? #66

Open justinGilmer opened 5 years ago

justinGilmer commented 5 years ago

Many here are probably aware of LiveCOMS, but if not (from https://www.livecomsjournal.org/about):

The Living Journal of Computational Molecular Science (LiveCoMS) provides a peer-reviewed home for manuscripts which share best practices in molecular modeling and simulation.

I believe that this repository is well within the scope of LiveCOMS. This article was invaluable for me when I began as a graduate student, always nice to get a DOI and citation for the hardwork that you all have put into this repository.

If that is not in the plans for this document, no worries, just wanted to bring it up just in case.

jchodera commented 5 years ago

This is a great idea! @andrrizzi @Lnaden @dgasmith and @justinGilmer : Perhaps you'd all be interested in contributing?

jchodera commented 5 years ago

It would be great to also rope in @ppxasjsm as well.

jchodera commented 5 years ago

And definitely @j-wags and @SimonBoothroyd.

justinGilmer commented 5 years ago

I would definitely be interested!

here are the templates for the various articles types accepted by LiveCOMS. One already exists for best practices, which this should fall into nicely.

If there is additional material to add to this repo, I would be more than happy to help out with this. Or if an extra pair of eyes is needed for review, please ping me!

ppxasjsm commented 5 years ago

I'd be happy to contribute to this!

davidlmobley commented 5 years ago

Once you have a group, the first step to sort out a presubmission letter. I was a while back lobbying @orbeckst to do something like this; perhaps he would be interested too.

mattwthompson commented 4 years ago

Any updates on this? I believe this would be useful for the community - this was invaluable to me years ago when I was getting started in scientific software and I gladly pass it on to younger developers that I onboard/mentor. I also wonder if there is an audience of people that are less familiar with the world of GitHub/twitter/blogs but would read an article if they stumbled across it on Google Scholar or other services. I would be happy to help in any way I can (even though I have not made any contributions to this repo directly).

davidlmobley commented 4 years ago

I think a number of people agree this is a good idea but no one with bandwidth to lead has stepped up yet; that's probably what it would take, @mattwthompson .

It's also possible it might not be very much work, e.g. if folks are largely happy with what's here, it could be that even a relatively short article of a couple of pages that introduces this repo might suffice, so "leading" could just mean working with someone to draft that.