new get_output_steps() and debugging step annotation #7
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@ladinesa I've made some notes in case it helps you navigate this mess of a code 😬
| @@ -112,15 +159,62 @@ def get_contributions( | |||
| contributions.append({'name': key, **step_data}) | |||
| return contributions | |||
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| def set_step(self, source: Dict[str, Any], **kwargs) -> pint.Quantity: | |||
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I just created this function mimic get_output_data but set the step instead of value from some rnd observable, but it appears to never be called.
| # assert sec_outputs[1].custom_outputs[0].name == 'custom_thermodynamic_properties' | ||
| # assert sec_outputs[1].custom_outputs[0].value == approx(100.0) | ||
| # assert sec_outputs[1].custom_outputs[0].unit == 'newton / angstrom ** 2' | ||
| assert sec_outputs[3].step == 3 |
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The tests fail here, so you can see that the energies and temperatures are being set correctly
| @@ -284,7 +294,31 @@ class TrajectoryOutputs(outputs.TrajectoryOutputs): | |||
| m_def = Section( | |||
| validate=False, | |||
| # extends_base_section=True, | |||
| # a_mapping=dict(hdf5=MapperAnnotation(mapper='.@')), | |||
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I tried this but it didn't have an effect
| # a_mapping=dict(hdf5=MapperAnnotation(mapper='.@')), | ||
| ) | ||
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| # step = Quantity( |
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I also tried to redefine step and then annotate step.m_anno... below
| mapper=( | ||
| 'set_step', | ||
| ['.@'], | ||
| dict(path='observables.custom_forces'), |
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again just a rnd observ. to test the calling of set_step()
| ) | ||
| # MapperAnnotation(mapper='.step') |
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I tried this and for time below, with no effect
| # ), | ||
| ) | ||
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| custom_outputs.m_def.m_annotations.setdefault('mapping', {})['hdf5'] = ( |
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here i think annot should be for TrajectoryOutputs.custom_outputs
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