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Remove vdW section #10

Merged
merged 3 commits into from
Feb 15, 2024
Merged

Remove vdW section #10

merged 3 commits into from
Feb 15, 2024

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mattwthompson
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@mattwthompson mattwthompson commented Jan 29, 2024 •
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Taking a tab at fixing #9

  • Remove vdW sections
  • Test that
    • Supported ligands produces sage energies (say, on the same order of magnitude as Sage?)
    • Ligands with unsupported chemistries fail

@mattwthompson mattwthompson marked this pull request as ready for review January 29, 2024 18:23
jthorton
jthorton approved these changes Feb 15, 2024
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LGTM!

@jthorton jthorton merged commit 8e7d428 into jthorton:main Feb 15, 2024
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@jthorton jthorton mentioned this pull request Feb 15, 2024
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@jthorton jthorton jthorton approved these changes

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@mattwthompson @jthorton