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Move pert_file CLI option into Config class #27

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merged 3 commits into from
Mar 13, 2024
Merged

Move pert_file CLI option into Config class #27

merged 3 commits into from
Mar 13, 2024

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lohedges
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This PR moves the --pert-file CLI option into the Config class so that it is stored to the YAML configuration file. The perturbable system is now created during the runner setup and somd1_compatibility is automatically set to True when running using a reference state and perturbation file. (As a safety net.)

@lohedges lohedges requested a review from mb2055 March 13, 2024 11:54
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mb2055 approved these changes Mar 13, 2024
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Looks good 👍

@lohedges lohedges merged commit 243311e into main Mar 13, 2024
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@lohedges lohedges deleted the feature_somd1_compatibility3 branch March 13, 2024 14:48
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