Deduplicate elastic #166
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Deduplicate elastic #166
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Instead of defining `ElasticMatrixOutputElastic` by populating the template `OutputElastic` with callables from the `engine` `ElasticProperties`, just make `OutputElastic` do the job to start with.
Closed
jan-janssen
reviewed
Jan 2, 2024
Comment on lines
-80
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-97
| @dataclasses.dataclass | ||
| class OutputElastic(Output): | ||
| elastic_matrix: callable | ||
| elastic_matrix_inverse: callable | ||
| bulkmodul_voigt: callable | ||
| bulkmodul_reuss: callable | ||
| bulkmodul_hill: callable | ||
| shearmodul_voigt: callable | ||
| shearmodul_reuss: callable | ||
| shearmodul_hill: callable | ||
| youngsmodul_voigt: callable | ||
| youngsmodul_reuss: callable | ||
| youngsmodul_hill: callable | ||
| poissonsratio_voigt: callable | ||
| poissonsratio_reuss: callable | ||
| poissonsratio_hill: callable | ||
| AVR: callable | ||
| elastic_matrix_eigval: callable |
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While currently only the ElasticMatrix implements the calculation of the elastic moduli, @samwaseda developed the ElasticTensor class which can also calculate the elastic moduli. https://github.com/pyiron/pyiron_atomistics/blob/main/pyiron_atomistics/atomistics/master/elastic.py So I would prefer to have a reference interface for the elastic moduli defined in shared/output and a specific implementation in the workflows/elastic/workflow.py module.
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I would suggest to make it specific now anyhow, then introduce a shared parent if and when failing to do so would result in code duplication or a lack of clarity about the relationship between the two approaches.
This was referenced Jan 2, 2024
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Instead of defining
ElasticMatrixOutputElasticby populating the templateOutputElasticwith callables from theengineElasticProperties, just makeOutputElasticdo the job to start with.