OpenPathSampling (@pathsampling) / X

OpenPathSampling
@pathsampling
May 4, 2024
Oh, hi there! I guess we forgot Twitter/X existed. Folks might be interested to know about the OPS 1.6.1 release, fixing issues for Py 3.12. Also, don't miss the huge changelog of OPS 1.6.0. All available via pip or conda-forge!
github.com
Release openpathsampling 1.6.1 · openpathsampling/openpathsampling
OpenPathSampling 1.6.1 is a minor update, primarily focused on allowing OPS to run/be tested on Python 3.12. In practice, that means removing dependency on tools that prevented Python 3.12 support....
OpenPathSampling
@pathsampling
Aug 24, 2022
At #ACSChicago? Check out @davidswenson talking about the latest on OPS in S404a at 4:40pm today! #ACSFall2022
OpenPathSampling
@pathsampling
Sep 9, 2021
In part 2 of our 3-part tutorial about our new storage system and our CLI, @davidswenson shows you how to use the OPS command line interface to get from a single snapshot to running RETIS simulations. Check it out!
youtube.com
SimStore and the OpenPathSampling CLI (part 2) [Mini-Tutorial]
This is part 2 in a 3-part series on our new storage subsystem, Sim...
OpenPathSampling
@pathsampling
Aug 30, 2021
Check out part 1 of a 3-part tutorial about our new storage (SimStore) and our CLI. In this one, @davidswenson tells you how to set up a simulation that uses SimStore. Parts 2 and 3 coming soon! youtube.com/watch?v=IAipZf…
OpenPathSampling
@pathsampling
Aug 28, 2021
We've released OPS 1.5.2, which adds support for the soon-to-arrive @openmm_toolkit version 7.6, as well as fixing a few small bugs. Details in release notes!
Release OpenPathSampling 1.5.2 · openpathsampling/openpathsampling
From github.com