I’m trying to build a docker image for psi4 for the purpose of testing. For that I’d like to delete as many files as I can while still having psi4 run a basic test, but I’m not sure what I can delete and still have psi4 work. Currently I’m running rm -r build cmake media doc tests but the install is still fairly large (~300MB.) I’m wondering if there are any more portions of the install I can safely remove and still have psi4 be testable.
Looks like your setup installs PSI4 into the src directory?
The install dir contains only bin include lib share
My local psi4 install is 112Mb large.
./share/cmake can be deleted.
From ./share/psi4/ you have to keep basis. Though ofc you can delete basis sets that you dont plan on using. This dir is quite large.
databases can be deleted unless you want to use http://psicode.org/psi4manual/master/db.html plugin can be deleted unless you want to use http://psicode.org/psi4manual/master/plugins.html grids, scripts, and samples are not needed during normal psi4 execution AFAIK. fsapt not sure. I think it just has helpful tools but they are not called internally. quadratures are needed for SAPT0 calculations.