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Feature file compute #1

Merged
merged 1 commit into from
Jun 30, 2023
Merged

Feature file compute #1

merged 1 commit into from
Jun 30, 2023

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coltonbh
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@coltonbh coltonbh commented Jun 28, 2023

THIS FEATURE BRANCH ENDED UP BEING A LOT MORE THAN JUST FILE COMPUTE. Added all computational primitives for compute() function to work on files and SinglePointInput objects.

@coltonbh coltonbh force-pushed the feature-file-compute branch 5 times, most recently from fbb1cac to 97b4acf Compare June 30, 2023 03:04
…d FileAdapter and TeraChemAdapter. Created packaged setup, CI/CD, etc. Verified working with TeraChem and using Psi4 via the QCEngine compatibility layer.
@coltonbh coltonbh merged commit edda452 into master Jun 30, 2023
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@coltonbh coltonbh deleted the feature-file-compute branch June 30, 2023 03:11
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