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introduce GenericASECalculator
and ApplyCalculator
#403
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…incware/IPSuite into 402-refactor-calculator-design
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M-R-Schaefer
approved these changes
May 15, 2025
PythonFZ
commented
May 15, 2025
calc = self.model.get_calculator(directory=self.model_outs) | ||
io = znh5md.IO(self.frames_path) | ||
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# TODO: use laufband |
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will do in a later PR
…incware/IPSuite into 402-refactor-calculator-design
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This new way of defining calculators allows for a setup like
This does not work with e.g. a calculator like
Plumed
that useszntrack.deps
to depend on another calculator. But due to the fact thatzntrack.deps
accepts on and off graph nodes, this won't be an issue.