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RobBuchananCompPhys
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Mar 4, 2026
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Looking good, a couple of suggestions for cosmetic changes.
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| addInput("Configuration", "Set target configuration for the module", targetConfiguration_); | ||
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| addOption("Site", "Target site about which to calculate average species geometry", targetSite_); | ||
| addOption("ExportCoordinates", "Whether to save average coordinates to disk", exportFileAndFormat_); | ||
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| addPointerOutput<const Species>("Average Species", "The species with the average coordinates", averageSpecies_); |
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| addInput("Configuration", "Set target configuration for the module", targetConfiguration_); | |
| addOption("Site", "Target site about which to calculate average species geometry", targetSite_); | |
| addOption("ExportCoordinates", "Whether to save average coordinates to disk", exportFileAndFormat_); | |
| addPointerOutput<const Species>("Average Species", "The species with the average coordinates", averageSpecies_); | |
| // Inputs | |
| addInput("Configuration", "Set target configuration for the module", targetConfiguration_); | |
| // Outputs | |
| addPointerOutput<const Species>("Average Species", "The species with the average coordinates", averageSpecies_); | |
| // Options | |
| addOption("Site", "Target site about which to calculate average species geometry", targetSite_); | |
| addOption("ExportCoordinates", "Whether to save average coordinates to disk", exportFileAndFormat_); | |
I believe we are currently structuring this in the following way:
| SpeciesExportFileFormat &SpeciesExportFileFormat::operator=(const SpeciesExportFileFormat &other) | ||
| { | ||
| formats_=other.formats_; | ||
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This PR ports the AvgMol module into a new node. I've done my best to make the transition as direct as possible, while trying to be idiomatic to the new node setup.