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Permit fits with virtual sites #292

Closed
wants to merge 7 commits into from
Closed

Permit fits with virtual sites #292

wants to merge 7 commits into from

Commits on Oct 13, 2023

  1. Avoid deprecated API

    @mattwthompson
    mattwthompson committed Oct 13, 2023
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  2. Permit fits using virtual sites

    @mattwthompson
    mattwthompson committed Oct 13, 2023
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Commits on Dec 5, 2023

  1. Document inputs to

    @mattwthompson
    mattwthompson committed Dec 5, 2023
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  2. Stage SMIRNOFF tests

    @mattwthompson
    mattwthompson committed Dec 5, 2023
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  3. Add test

    @mattwthompson
    mattwthompson committed Dec 5, 2023
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Commits on Jan 18, 2024

  1. Start parsing test data

    @mattwthompson
    mattwthompson committed Jan 18, 2024
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Commits on Jul 19, 2024

  1. pin away from bad rdkit and kick CI

    @j-wags
    j-wags authored Jul 19, 2024
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