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insilichem / ommprotocol

A command line application to launch molecular dynamics simulations with OpenMM
http://ommprotocol.readthedocs.io
GNU Lesser General Public License v3.0
39 stars 8 forks source link

Dependency on the Anaconda-specific, non-upstream ruamel_yaml variant #22

Open mbargull opened 11 months ago

mbargull commented 11 months ago

I'm currently looking at what packages on conda-forge have a dependency on the non-maintained ruamel_yaml package.

I'd like us to remove ruamel_yaml from future builds. To be able to do this with good conscience, it'd be good if ommprotocol could be updated to use upstream ruamel.yaml always.

ommprotocol.io already uses a try: ... except ImportError: ... construct with ruamel.yaml as a fallback, which is good. It would, however, need ruamel.yaml<0.18 since it uses the deprecated top-level ruamel.yaml.load function. (Details for the upstream change can be read at https://pypi.org/project/ruamel.yaml/0.18.3/ .)

Would it be possible for you to update ommprotocol.io to be compatible with ruamel.yaml=0.18 and change the dependency from ruamel_yaml to ruamel.yaml?

xref: https://github.com/conda-forge/ommprotocol-feedstock/issues/1