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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Include cloudpathlib as requirement in meta.yaml #1166

Closed craabreu closed 1 year ago

craabreu commented 1 year ago

Description

Includes package cloudpathlib as dependency in conda recipe.

Motivation and context

A cloudpathlib class is used in app/relative_setup.py

https://github.com/choderalab/perses/blob/a24067bfebae473fa014d34b9f0ef1dbc2406623/perses/app/relative_setup.py#L13

How has this been tested?

It has not been tested. The mentioned package had to be installed manually.

Change log

Included conda-forge package cloudpathlib as requirement.
mikemhenry commented 1 year ago

:wave: Thanks for this PR @craabreu We are actually removing this file in this PR: https://github.com/choderalab/perses/pull/1159 Since we use conda-forge for our packaging: https://github.com/conda-forge/perses-feedstock

Sorry for the confusion! If you are using peres from our main branch, be warned that it is unreleased and unstable. See this file if you are looking for the development env. It is what we use for CI so the pins are the minimum versions (and a smaller s3 only cloudpathlib package).

If you have any problems, please feel free to open an issue on our issue tracker here: https://github.com/choderalab/perses/issues/new/choose

craabreu commented 1 year ago

@mikemhenry Thanks for pointing out the yaml file. I'm sorry I mixed things up (development vs. conda-forge versions).