* debug script for people to test openmm
* Added news entry
* added checking which platforms can do mixed p
* fix typo in debug script
* added how to run script
* point to new showcase
* give full path to assests to avoid copying notebooking into build env
* rerun ci
* fix mypy env
* looks like we still need to pin mypy but can relax python
---------
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
* update rbfe_results.tar.gz for new settings schema
* re-enable test_gather tests
* devscript for updating rbfe_results.tar.gz
* cli: gather: rework raw gather to work off protocol_result dict
this allows us to later deduplicate and remove the unit_results key from results dicts
* cli: gather: update expected gather results
current raw results are only one replicate, should probably have multiple repeats to test raw output
* cli: gather: use \t escape code in gather raw test
could instead normalise the whitespace to be more permissive...
* Apply suggestions from code review
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
* rerun ci
---------
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
* see if this can push to ghcr
* fix URI
* don't push docker image
* don't push docker image
* see if this lets us login to ghcr
* we can push to github's container registry directly
* now when we trigger a build, we build the latest version we can discover from the tags
* forgot to remove bit where we install package from source
* use docker ignore to make sure we keep the context as small as we can
* make it explicit we don't push before we test, and make sure we have the same build args for when we do push
* add juypterlab and notebook to docker image
* Apply suggestions from code review
