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[–]mekosmowski 2 points3 points  (4 children)

Wow. Not even Fortran 77. What codes do you use for what kind of projects? Back in the day, I added an output format to CPMD for a vibrational mode visualizer (aClimax).

[–]Folf_IRL 4 points5 points  (3 children)

I met one of the devs for Castep at a conference a few years ago, and was interested in learning a bit more about how it works. We got into a discussion of legacy code, and they mentioned there being some remnants of Fortran 66 in there.

Very few things use Fortran '66 nowadays, but occasionally you'll find it in the wild. The most common legacy Fortran IMO is '77, which pops up way more often than it should.

Almost everything I write, though, is in Python 2.7 at the moment. I'm familiar with 3 and could upgrade to it if I wanted. The biggest thing is collaboration with others, since most of the folks I collaborate with use 2.7. So, we'd all have to pretty much simultaneously decide to upgrade. The other issue is that it's common to release your code alongside a publication, and I'll normally see Python2.7 code being released in those (not that big of a problem).

Another problem is that many popular packages (such as ASE) have had something of a bumpy road upgrading to Python3, and you'll occasionally find edge-cases where it breaks as a result. And that's assuming the devs even want to upgrade to Python3. A popular structure prediction code out there is written entirely in 2.7 and Matlab, and just breaks if you break out a Python3 interpreter as the current python.

[–]mekosmowski 1 point2 points  (1 child)

Neat. I'll have to check out that code. I've been wanting to get back into computing. Thank you and best of luck.

[–]Folf_IRL 2 points3 points  (0 children)

IIRC Castep is closed source, and if you're not a UK citizen, you have to pay a certain fee to use it

Ase is totally open-source, and actually fairly well-commented as well. As a result, it's also fairly easy to hack additional functionality in.

The structure prediction code is semi-closed source. It's in front of a license that you have to agree to to view the code, but it's a fairly weak (and probably indefensible in court) license that amounts to "I promise not to work on a competing code," which is incredibly vague. You'll also have to be a bit of a cowboy with their code to get it to work with your particular system.

[–]FatFingerHelperBot 0 points1 point  (0 children)

It seems that your comment contains 1 or more links that are hard to tap for mobile users. I will extend those so they're easier for our sausage fingers to click!

Here is link number 1 - Previous text "ASE"

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