MobleyLab / blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
https://mobleylab-blues.readthedocs.io/en/latest
MIT License
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Make setup.py install dependencies #144

Closed nathanmlim closed 6 years ago

nathanmlim commented 6 years ago

Changes in this PR make it so running python setup.py install installs the required packages to use BLUES. Although installation from source is not recommended over conda installation, this helps ensure that installing via setup.py still works easily.

Some packages are only conda installable, so there is an additional check after the call to setup() which
will throw a message on which conda packages (and their versions are required).

Address issue #137 .