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Building avogadrolibs "core" only


#1

Hi Marcus,

I'm working along on the force field code - and wondering if there's documentation on building the "core" parts of avogadrolibs.

I have the sense that you do something like this for the Python interfaces - that you build everything except the Qt GUI? This seems like it would be a nice approach for the force field calculations - to enable people to use a "headless" non-GUI tool to run geometry optimizations in addition to the GUI. Also, it would give some ability for the Python notebooks to run force field minimizations.

How do you set up a build for "core-only"? Or put another way, how do you build the Python components and maybe I can extrapolate that to core + forcefield.

Thanks,
-Geoff


#2

Hi Geoff,

Here is an example of how we built avogadrolibs using the core-only part in mongochemserver:

https://github.com/OpenChemistry/mongochemserver/blob/master/devops/docker/Dockerfile.circleci#L28

I think you need to add one more cmake option, though: -DUSE_MMTF=OFF

Patrick


#3

As Patrick pointed out we have a Dockerfile building core with Python bindings, and that is what we are using in our server component. We test it pretty regularly, and we are actively adding relevant API to our RESTful interface for the server plugin. I have designs on creating a binary wheel so that we could pip install core at least.

Hope that helps,

Marcus