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
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.)
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
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.
@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
@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 …
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
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
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.
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
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.
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
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!