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feat: norelax option to skip relax recipe steps #492

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@jmbuhr jmbuhr commented Sep 19, 2024

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@KRiedmiller
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You can just not provide a relax mdp:

                if not hasattr(self.config.changer.coordinates, "md"):
                    logger.warning("Relax task requested but no MD specified for it!")
                    continue

Could be better documented though

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jmbuhr commented Sep 19, 2024

true and misleading that currently config.changer.coordinates is marked as required.

@jmbuhr jmbuhr closed this Oct 23, 2024
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