[ase-users] How to implement local modifications to ASE?

[Clayton Spencer]

Greetings,

I apologize if this is a naive question. I'm new to python and ASE.

I'd like to make some changes to the ASE source code on a local
installation.  Specifically, I'd like to modify the gaussian.py calculator
so that it will work better with certain aspects of the Gaussian16 software
version that is installed on my local system.

I think I know the modifications that I need to make to the distributed
gaussian.py calculator source.  Where do I go from there?  Is it simply a
matter of replacing the existing gaussian.py file in my
.local/lib/python2.7/site-packages/ase/calculators directory with the
edited version? It appears that ASE also has compiled binaries in a /bin
directory.  To get ASE to work with the new gaussian.py calculator, do I
need to recompile all the source?  If so, I confess that I'm not sure how
to do that.

Please advise on how to best to proceed?

Thanks, in advance.

Clayton Spencer
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