Matt Thompson

Senior RSE @openforcefield / @openmsf

views my own

[Cole Group @ColeGroupNCL]

If you were unable to join the @openforcefield workshop at the @ccpbiosim training week, you can find all the material with installation instructions here: https://t.co/f6Qkn5bZPE
Enjoy! #compchem

[Matt Thompson @mwt_dev]

Needed to remove and re-install my mambaforge distribution, which I think is the cause of several million files being in my trash. (We passed 2,500,000 over the course of writing these two sentences.)

[Matt Thompson @mwt_dev]

Two of my peers/mentors in grad school (hey Christoph, hey Tim) sat me down within my first week in the lab and said "learn this," something I am forever grateful for

[Armin Ronacher ⇌ @mitsuhiko]

In memory of Bram Moolenaar: how did you get into Vim? For me it started gradually via gvim. I used it casually until I copied the .vimrc from @amix3k. That “madman” remapped the arrow keys which for the first time made me realize people actually use ghjk. I became a convert.

[Matt Thompson @mwt_dev]

@mikehenry42 $ grep -r "flake8-" ../../*/.p*ml | cut -d' ' -f2- | sort | uniq
'flake8-absolute-import',
'flake8-bugbear',
'flake8-no-pep420',
'flake8-pytest-style',

looks like flake8-absolute-import is the only missing one, I can probably work with that

[Matt Thompson @mwt_dev]

@mikehenry42 Nice, I didn't look into this more than second-hand https://t.co/BhFxzxt2lN

[Matt Thompson @mwt_dev]

@mikehenry42 It’s a bit over-hyped IMO but seems to work well. Last time I checked there wasn’t a plug-in interface and I’m not eager to get rid of my flake8 plugins, so I haven’t made the switch myself. I guess I could just run them side-by-side …

[Matt Thompson @mwt_dev]

And I mean "I've released" in a pretty literal sense - the actual work of getting these fixes in, in addition to the first 99.9% of the project, was other people

[Matt Thompson @mwt_dev]

I've released MDTraj 1.9.8, which should support Python 3.11 and Apple Silicon.

Any deployment/installation/etc issues, please report here: https://t.co/qmFYIJJJKs

[Matt Thompson @mwt_dev]

Now to mull over the switch to `osx-arm64` for everything

[Mike Henry 🌈🏳️‍⚧️ @mikehenry42]

Happy to announce @ambermdprog Ambertools 23 now has an osx-arm64 build on @condaforge 🚀

Now you can install ambertools without having to use Rosetta 2 emulation 🎉

Big thanks to @mwt_dev @jaime_rgp @ghutchis @hainm_comp @isuru_f for all of their help! 🙌

A few details 🧵

[Cole Group @ColeGroupNCL]

#shef2023 nice example of @openforcefield facilitating testing of new force field hypotheses. Lehner et al preprint is here: https://t.co/VQS8ZlZqI5

[Matt Thompson @mwt_dev]

I aim to keep this tag regularly updated, highlighting some of the things I'm a little confused on but I'm sure somebody out there is familiar with, but also relatively low in number in order to be more accessible.

[Matt Thompson @mwt_dev]

Lately while working on Interchange with @openforcefield I'm running into a few interoperability issues I could use some help with from the community. (We've improved Amber support considerably lately, although a couple of details a still thorny.)

https://t.co/xPVLM3kjNl

[Matt Thompson @mwt_dev]

"high-energy breakfast concoction" is a great rebrand of the monstrous peanut butter + nutella waffles I had in college

[Ash Jogalekar @curiouswavefn]

Since it's Oppenheimer's birthday, let's celebrate it by eating "black and tan", a high-energy breakfast concoction whipped up by him when he was a student at Harvard that would keep him going all day long. Toast + thick layer of peanut butter + thick layer chocolate sauce.

[Open Force Field Initiative @openforcefield]

We're hiring! We're seeking a person working at the interface of quantum chemistry and molecular mechanics, at the postdoc or staff scientist level. https://t.co/UjxexaBgtP #compchem

[Matt Thompson @mwt_dev]

this must have been a big day in our code being scraped (today is, in fact, not May 18, 2021)

[Matt Thompson @mwt_dev]

Close, but not quite, Copilot.

[Matt Thompson @mwt_dev]

sure. why not? maybe next week we can have caterpillars handle Coulombic interactions

[Matt Thompson @mwt_dev]

@jaime_rgp `conda activate -` would be nice (and probably possible? haven't looked into it)

[Open Molecular Software Foundation @openmsf]

We are looking for a community manager to help us build efficient information flows for #opensource projects in molecular sciences, and herd cats in real and virtual spaces!🐱

Read the job description: https://t.co/MM2xy1aCpr

Apply here: https://t.co/9OTaPnFxI9

Please RT!