Addinstance function #138
Addinstance function #138
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Added test_add_instance.py
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## master #138 +/- ##
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+ Coverage 67.32% 78.23% +10.90%
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Files 14 15 +1
Lines 352 386 +34
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+ Hits 237 302 +65
+ Misses 115 84 -31
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| function_config: DLiteAddInstanceConfig | ||
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| def initialize( |
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Would it be even more useful to add the instance during the initialise phase?
Probably not... when thinking more about it.
| """Configuration for adding an instance to the collection.""" | ||
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| datamodel: str = Field( | ||
| description="ID (URI or UUID) of the datamodel.", |
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It should be mentioned that the data model must be available in dlite.storage_path.
| { | ||
| "7bad2efc-cb40-420b-aef9-2f909d038b46": { | ||
| "meta": "http://onto-ns.com/meta/0.1/Result", | ||
| "dimensions": { | ||
| "natoms": 2, | ||
| "ncoords": 3 | ||
| }, | ||
| "properties": { | ||
| "potential_energy": 0, | ||
| "forces": [[0, 0, 0], [0, 0, 0]] | ||
| } | ||
| } | ||
| } |
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There is no point in committing a file that is generated.
But more worrying is that the properties are uninitialised. We should test that they are correctly assigned.
| ) | ||
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| pipeline = add_instance >> generate | ||
| pipeline.get() |
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[After running the pipeline, we should test that the file is created and has the expected content. For example
import numpy as np
inst = dlite.Instance.from_location("json", f"{outdir}/test_add_instance.json", options="mode=r")
assert np.allclose(inst.potential_energy, 3.2e-19)
assert np.allclose(inst.forses, [[1.2, 2.3, 3.4], [0.2, 3.4, 4.5]])…ite into addinstance_function
Description:
Added function for creating instance
Type of change:
Checklist for the reviewer:
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