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Installation instructions out of date #61
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bump! Also, where do I get RMG-database, where do I put it, and where do I point $RMGpy ? |
Yes, sorry, it's been on my to-do list. For the record, you do need PyDAS (and PyDQED) to build and run RMG-Py. The best way to get them at the moment is to clone my repositories here on GitHub (you probably don't need to fork them). Once you have them, you can just build them in place (using Someday I would like to get PyDAS onto PyPI and drop PyDQED in favor of one of the nonlinear constrained optimizers in scipy. At that point the hardest dependency to install - as we found out the hard way while trying to set up RMG-Py on a RHEL 6 laptop last week - would be OpenBabel. Unfortunately the optimizers I tried in scipy were not as robust as DQED at our particular application (fitting of frequencies to heat capacity data). I've also started compiling something like a |
Yes, OpenBabel (and specifically the python bindings) took us a long time too. I think the RMG-database project is also needed, and should live alongside this RMG-Py project in a folder that is stored in the environment variable |
There are some other python package dependencies that are not listed, such as |
Documentation updated (on my fork) so this will be closed when #87 is merged. |
The installation instructions on the website and in the documentation are a little old.
Do I need PyDAS? Should I just clone @jwallen/PyDas ?
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