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Installation instructions out of date #61

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rwest opened this issue Nov 10, 2011 · 5 comments
Closed

Installation instructions out of date #61

rwest opened this issue Nov 10, 2011 · 5 comments

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@rwest
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rwest commented Nov 10, 2011

The installation instructions on the website and in the documentation are a little old.
Do I need PyDAS? Should I just clone @jwallen/PyDas ?

@pierrelb
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pierrelb commented Dec 9, 2011

bump!
It would be nice to know about the PyDAS dependency and how to get it.

Also, where do I get RMG-database, where do I put it, and where do I point $RMGpy ?

@jwallen
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jwallen commented Dec 9, 2011

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 python setup.py build_ext --inplace or make) and add those directories to your PYTHONPATH or install them (using python setup.py install or make install).

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 requirements.txt file, but I'm not familiar with how to use it.

@rwest
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rwest commented Dec 9, 2011

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 $RMGpy.

@rwest
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rwest commented Jan 13, 2012

There are some other python package dependencies that are not listed, such as jinja2. Also, it's not clear how best to update the documentation and/or readme file.

@rwest
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rwest commented Jul 6, 2012

Documentation updated (on my fork) so this will be closed when #87 is merged.

@rwest rwest closed this as completed Jul 6, 2012
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