NWChemEx / SimDE

Software development kit for the NWChemEx Community.
https://nwchemex.github.io/SimDE/
Apache License 2.0
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BPHash Removal Changes #107

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

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Brief Description

Removing hashing doesn't directly have a big impact on SimDE, but the fact that I had to comment out the sparse wavefunction/space stuff does. This PR basically just comments out the pieces of SimDE which depend on sparse chemist objects, so that SimDE will compile.

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ryanmrichard commented 1 year ago

r2g

ryanmrichard commented 1 year ago

I just retriggered the jobs; I think they failed because Chemist hadn't been merged yet.

ryanmrichard commented 1 year ago

I made this a draft, because it looks like this PR breaks integrals.

ryanmrichard commented 1 year ago

Okay I tested: Integrals, Mokup, SCF, ChemCache, and NWChemEx. They all work with this PR in this state (and somewhat surprisingly the changes needed for removing BPHash seem to stop here).

ryanmrichard commented 1 year ago

🚀 [bumpr] Bumped! New version:v0.0.3 Changes:v0.0.2...v0.0.3