Vasp mapping parser #3
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| mainfile_contents_re=( | ||
| r'^\s*<\?xml version="1\.0" encoding="ISO-8859-1"\?>\s*?\s*<modeling>?\s*' | ||
| r'<generator>?\s*<i name="program" type="string">\s*vasp\s*</i>?|' | ||
| r'^\svasp[\.\d]+.+?(?:\(build|complex)[\s\S]+?executed on' | ||
| ), |
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I would put the HDF5 parser above xml in the matching priority
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which hdf5 parser?
| mainfile_mime_re='(application/.*)|(text/.*)', | ||
| mainfile_name_re='.*[^/]*xml[^/]*', | ||
| mainfile_alternative=True, | ||
| supported_compressions=['gz', 'bz2', 'xz'], |
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Shouldn't the compression support be specified at a higher level?
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I think it is in the correct place, in MatchingParser
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Please explain why annotations have to be removed in the pydocs.
From the code below, I take that it removes the old key. But could one simply not call that key, correct?
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If we do not add then remove the added annotations every time we call parse, the annotations from the other parsers will be picked up and may override our intended annotation if the same key is used. added doc
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This is mapping to the old schema, correct?
You can merge this, but I'll have to redo it for the new schema
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i am still targeting this branch 100-moving-simulation-workflow-definitions-to-this-repo please advise which is the latest so I can make the necessary changes
| def get_data(self, source: dict[str, Any], **kwargs) -> Any: | ||
| if source.get(self.value_key): | ||
| return source[self.value_key] | ||
| path = kwargs.get('path') | ||
| if path is None: | ||
| return | ||
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| parser = Path(path=path) | ||
| return parser.get_data(source) | ||
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| def get_forces(self, source: dict[str, Any]) -> dict[str, Any]: | ||
| value = self.get_data(source, path='.varray.v') | ||
| if value is None: | ||
| return {} | ||
| return dict(forces=value, npoints=len(value), rank=[3]) |
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Why are we still using this older style for extracting forces? Can't we use the mapping annotation here too?
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there is a bug for the def of forces i think so i have to define the rank directly here.
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