Rebases and cleaning up #3
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bug in disjoin and adjoin when spin is not paired
Close MRChemSoft#419 We now use qcelemental to fetch Bondi radii, and use alpha=1.2 for hydrogen --------- Co-authored-by: Roberto Di Remigio Eikås <[email protected]>
add readthedocs.yml, same as for MRCPP
Fix incoming build error in rtd
Update betzy_example.job
define ranks in accelerator, so that all mpi ranks use kain
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Managed to pull the memory a bit further down than what was already done.