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MDAnalysis / mdaencore

Ensemble overlap comparison software for molecular data.
http://www.mdanalysis.org/mdaencore/
GNU General Public License v2.0
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Test coverage for ENCORE needs to be increased #29

Open jbarnoud opened 2 years ago

jbarnoud commented 2 years ago

Expected behavior

Analysis code base is covered with test, including ENCORE.

Actual behavior

Some of ENCORE's untested code appear to be dead code. See https://github.com/MDAnalysis/mdanalysis/pull/3479#issuecomment-1029249778

Ping @mtiberti and @wouterboomsma

wouterboomsma commented 12 months ago

@jbarnoud, I'm trying to get an overview over outstanding issues in Encore (we're looking into finding a new maintainer for the code). Do you know if this current issue is still relevant or was it solved by https://github.com/MDAnalysis/mdanalysis/pull/3621?

IAlibay commented 12 months ago

@wouterboomsma would you be happy to have a call with the MDA coredevs to discuss this further at some point? We would definitely love to have someone come here and help maintain encore.

We can probably also explain the current move towards mdaencore and how it falls without our commitments to develop an ecosystem of downstream tools

wouterboomsma commented 12 months ago

Yes. That would be great, thanks. We'll contact all the original authors of the ENCORE paper for a meeting. If possible, it would be great if one or more of the MDA coredevs could briefly join in and explain the vision for the downstream tool ecosystem. Shall I reach out through email?

IAlibay commented 12 months ago

Yes. That would be great, thanks. We'll contact all the original authors of the ENCORE paper for a meeting. If possible, it would be great if one or more of the MDA coredevs could briefly join in and explain the vision for the downstream tool ecosystem. Shall I reach out through email?

If you can reach out to mdanalysis@numfocus.org it will go out to all the coredevs so we can make sure at least one of us can join in.