Workflow interface
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- 10
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- 12h 31m
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Description
To simplify the usage of the atomistics package in version 0.2.X, the workflows are going to implement only two functions:
generate_structures()which generates task to be executed with a given simulation code.analyse_structures()which uses the results of the individual calculation to calculate other material properties. Theanalyse_structures()function requires theoutputparameter which can be used to specify which quantities are calculated.
All the additional functions like get_thermal_properties() or get_thermal_expansion() are going to be removed and replaced by calling analyse_structures() with the corresponding output parameters.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the existing workflow implementations and every caller of functions such as get_thermal_properties() and get_thermal_expansion(). Compare them with the proposed generate_structures() and analyse_structures(output) interface; done means workflows expose only those two functions and the former convenience functions are removed or replaced consistently.
Written by the indexing model from the issue text.
Assessment
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 30/100