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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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conda installation forces OpenMM 6.3 and overrides 7.0beta #68

Closed rafwiewiora closed 8 years ago

rafwiewiora commented 8 years ago

conda install ensembler forces installation of 6.3, and overrides my installation of 7.0-beta. Is this a problem at Ensembler conda set-up or something to do with conda not recognizing the beta as being OpenMM?

jchodera commented 8 years ago

The problem right now is that there is no way to tell conda that openmm, openmm-dev, and openmm-beta all conflict with each other. You'll need to manually uninstall both with

conda remove --yes openmm openmm-dev openmm-beta
conda clean --yes -pltis
conda install --yes openmm

I would use openmm for ensembler, just to be consistent with how it was released. Then switch back to openmm-dev.

We'll need some way to sort out all these versions at some point.

jchodera commented 8 years ago

We're looking into the use of labels to do this.

rafwiewiora commented 8 years ago

Ah I see okay!