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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Add correct zenodo DOI #488

Closed fgrunewald closed 1 year ago

fgrunewald commented 1 year ago

add zenodo DOI for release v0.8.0

fgrunewald commented 1 year ago

@pckroon We're now using DSSP v4? I assume fixing v4 DSSP breaks the other DSSP versions? Can't we make a DSSP version check and raise an error if the version is too new for the time being and get a specific version? Not sure about how it installs DSSP though and how the labs around the world use it

pckroon commented 1 year ago

We're now using DSSP v4?

The default switched in the CI pipeline.

I assume fixing v4 DSSP breaks the other DSSP versions?

Yarp.

Can't we make a DSSP version check and raise an error if the version is too new for the time being and get a specific version?

We can add a check without too many issues, but I'm not sure how to get the CI to install a specific version