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Frozen QCArchive datasets with DOI minting
Substructure search middleware / webserver.
New infrastructure to cache/store search results for combining entries by molecule
Maybe combine efforts with the benchmarking dashboard for traversing data efficiently
Support common cheminformatics queries
Help port Psi4 to conda-forge
We have reached out, LB has enumerated some of the issues:
Github link macro link https://github.com/psi4/psi4/issues/2300#issuecomment-926939624
Collection that supports chained operations
cheap optimization, expensive optimization
QM then MM
QM then Hessian point calculation
etc.
Officially-supported way to build the ESP from the wavefunction in
psi4that can then be used for e.g. optimizations as the initial guessneed support for passing in and out of
psi4
Low priority:
Uncategorized:
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