Merged
Conversation
|
|
mikemhenry
added a commit
that referenced
this pull request
May 2, 2024
* spruce up CI * now test the rc * Fix choose_protocol.ipynb * Duplicate openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb history in showcase/openfe_showcase.ipynb history. * shave and a haircut - 2 bits * Fix showcase tutorial (#101) * fix showcase notebook * small fixes * added some stuff from hannah pr * update ligand_networks_for_developers.ipynb for 1.0rc0 * update benchmark_demo.ipynb for 1.0rc0 * first stab at changing examples to tyk2 * more switches to tyk2 * Add TYK2 image, remove T4L references * Remove output * Remove atom mapping CLI stuff * show options atom mappers and ligand networks * more notebook changes * Add tyk2 figure and logo * more changes showcase notebook * Adress review comments * Addressing review comments * fix mapping * transformation inputs as bullet points * see if python 3.10 works * lets see which python versions will work * rerun ci * update url for showcase installer * unpin python version in env * remove cell merged in by mistake * see issue #138 * some small fixes for google colab * just test on python 3.10 * pull down inputs for showcase * drop osx for now * put inputs in correct location * updated with results, see issue #141 * skip running nbval on openfe gather cells at the end * fix url for download * update manual spec of default settings for openff bump this is now 2.1.1 in 1.0 of openfe * use fetch results for demoing gather * use fetch to pull in inputs * we can run more cells in CI, also added a note about it being a single edige * fix Analysis typo * pulled down wrong inputs * Added a hack for google colab --------- Co-authored-by: hannahbaumann <hbaumann@uci.edu> Co-authored-by: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com> Co-authored-by: richard gowers <richardjgowers@gmail.com> Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
No description provided.