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choderalab / ensembler

Automated omics-scale protein modeling and simulation setup.
http://ensembler.readthedocs.io/
GNU General Public License v2.0
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ensembler cluster appears to not deal ok with re-running on existing directories #83

Open rafwiewiora opened 8 years ago

rafwiewiora commented 8 years ago

Had existing set-up of 23 models - taken all the way to FAH packaging. Added 24th manual structure - ensembler align and ensembler build_models work ok, notice the new structure and treat it accordingly. ensembler cluster seems to not notice the new template. No insight into the code yet.

Also, congratulations on publishing the paper!!

jchodera commented 8 years ago

We think the issue is that the new templates or targets don't end up being found when the list of structures to cluster is built in this part of the code