teachopencadd v2023.05.2

[regro-cf-autotick-bot]

It is very likely that the current package version for this feedstock is out of date.

Checklist before merging this PR:

• Dependencies have been updated if changed: see upstream
• Tests have passed
• Updated license if changed and license_file is packaged

Information about this PR:

1. Feel free to push to the bot's branch to update this PR if needed.
2. The bot will almost always only open one PR per version.
3. The bot will stop issuing PRs if more than 3 version bump PRs generated by the bot are open. If you don't want to package a particular version please close the PR.
4. If you want these PRs to be merged automatically, make an issue with @conda-forge-admin,please add bot automerge in the title and merge the resulting PR. This command will add our bot automerge feature to your feedstock.
5. If this PR was opened in error or needs to be updated please add the bot-rerun label to this PR. The bot will close this PR and schedule another one. If you do not have permissions to add this label, you can use the phrase @conda-forge-admin, please rerun bot in a PR comment to have the conda-forge-admin add it for you.

Dependency Analysis

Please note that this analysis is highly experimental. The aim here is to make maintenance easier by inspecting the package's dependencies. Importantly this analysis does not support optional dependencies, please double check those before making changes. If you do not want hinting of this kind ever please add bot: inspection: false to your conda-forge.yml. If you encounter issues with this feature please ping the bot team conda-forge/bot.

Analysis by source code inspection shows a discrepancy between it and the the package's stated requirements in the meta.yaml.

Packages found by source code inspection but not in the meta.yaml:

• ipython
• matplotlib
• typing_extensions
• pandas

Packages found in the meta.yaml but not found by source code inspection:

• beautifulsoup4
• bravado
• seaborn
• requests-cache
• mdtraj
• jsonschema
• scikit-learn
• lxml
• suds-community
• pdbfixer
• matplotlib-venn
• biopython
• tensorflow
• openmm
• mdanalysis
• kissim
• jupyterlab

_{This PR was created by the regro-cf-autotick-bot. The regro-cf-autotick-bot is a service to automatically track the dependency graph, migrate packages, and propose package version updates for conda-forge. Feel free to drop us a line if there are any issues! This PR was generated by https://github.com/regro/cf-scripts/actions/runs/5165719388, please use this URL for debugging.}

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I wanted to let you know that I linted all conda-recipes in your PR (recipe) and found some lint.

Here's what I've got...

For recipe:

• requirements: run: jupyter_client<=7.4.9 must contain a space between the name and the pin, i.e. jupyter_client <=7.4.9
• requirements: run: mkl < 2022 should not contain a space between relational operator and the version, i.e. mkl <2022
• requirements: run: pytorch::pytorch==1.13.0 must contain a space between the name and the pin, i.e. pytorch::pytorch ==1.13.0

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[dominiquesydow]

The TeachOpenCADD DL team needs to check if the move from the pytorch to conda-forge channel is ok, see issue here: volkamerlab/teachopencadd#390

Thus, holding back the merge until I hear back.

[jaimergp]

Is this a direct requirement or a constraint we impose on our dependency tree? If it's the latter, mkl should be added in the run_constrained section.

[jaimergp]

The TeachOpenCADD DL team needs to check if the move from the pytorch to conda-forge channel is ok, see issue here: volkamerlab/teachopencadd#390

Having pytorch here as a dependency or not won't determine which package the end-user gets their pytorch from. It all depends on their conda create (or install) command. This will only tell conda that pytorch is needed, no matter where.

e.g. from conda-forge (on Linux)

$ conda create -n teachopencadd -c conda-forge teachopencadd

e.g. from pytorch (anywhere?=

$ conda create -n teachopencadd -c conda-forge -c pytorch teachopencadd pytorch::pytorch

So all in all I'd say this is good to go and can be merged! Thanks Dominique 🙏