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Allow different topologies for each force field #64

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merged 2 commits into from
Jun 3, 2024

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jthorton
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@jthorton jthorton commented Mar 19, 2024

Description

This PR extends the dimer report function to accept different topologies for each force field allowing the comparison of force fields with different SMARTS patterns or types of parameters such as v-sites.

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  • Ready to go

SimonBoothroyd
SimonBoothroyd previously approved these changes Mar 19, 2024
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@SimonBoothroyd SimonBoothroyd left a comment

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Nice! LGTM!

@SimonBoothroyd
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@jthorton can you run make format from the top directory, and then make lint to fix the linting errors? i don't think I can edit your branch!

@SimonBoothroyd SimonBoothroyd merged commit 9ff3a92 into SimonBoothroyd:main Jun 3, 2024
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2 participants