Page Comparison

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• Jeffrey Wagner

• Josh Mitchell

• Matt Thompson

Goals

Discussion topics

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Presenter

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Item	Notes
	JW – Force merge OFFTK #880 Example unpacker JW – Environment creation looks very cumbersome. I think that should be off by default, but we should offer a way for users to install new dependencies either into their current environment or to create a new one. JW – Should remove use of conda python API – Just use command line interface to talk to conda JW – Should ensure that it will be able to copy files without conda. JM – Can, by convention, make individual examples' environment.yml always a superset of the global examples.yml. This way, the algorithm “always use both” works, but the individual environments also work on their own For this PR, we’ll just use one monolithic environment.yml for all examples MT – Should call this openff-toolkit-examples. MT – Use mamba or conda-pack? How to test? JW – I think we should make the testing of this infrastructure be part of the CI. That is, the CI runs that currently check the examples should no longer do so, and instead two new dedicated CI jobs (one for mac, one for linux) should be added -- Each of these will run the examples with RDKit, and then uninstall RDKit and install Openeye and test the examples again. Could we get binder to use the per-example environment.yaml? This is out of scope for the current work and can be handled later Matt Thompson points out https://github.com/conda-incubator/setup-miniconda/issues/155 Documentation? Pydantic-style releasenotes automation
	Other possibvle future task – Implement something like changes/ system in pydantic Github link macro link https://github.com/samuelcolvin/pydantic/tree/master/changes . Let’s not worry about it this week, though.

Action items

Decisions