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Add support for using a custom list of lambda values #42

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merged 5 commits into from
Apr 25, 2024

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This PR closes #41 by adding support for configuring the runner to use a custom list of lambda values. This can be passed from the command-line as follows:

somd2 system.bss --lambda-values 0 0.5 1

The options are parsed as multiple strings and conversion to float is attempted and validated when the Config is created. We also check that the values are valid, i.e. between 0 and 1 inclusive. This option takes precedence over num_lambda, i.e. num_lambda will be set to the value of len(lambda_values).

I've also fixed a few docstring issues that I found.

@lohedges lohedges added enhancement New feature or request cresset Related to work with Cresset labels Apr 24, 2024
@lohedges lohedges requested a review from mb2055 April 24, 2024 14:05
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Everything looks good 👍 Being easily able to run individual lambda windows is great

@mb2055 mb2055 merged commit fb2974b into main Apr 25, 2024
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@mb2055 mb2055 deleted the feature_lambda_values branch April 25, 2024 13:02
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[Feature request] Add the ability to manually define the set of lambda values used for simulation
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