Fleur inp.xml converter #88
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janssenhenning
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@@ Coverage Diff @@
## develop #88 +/- ##
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+ Coverage 80.44% 80.86% +0.41%
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Files 121 125 +4
Lines 21656 22386 +730
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+ Hits 17421 18102 +681
- Misses 4235 4284 +49 |
conversion not yet working Only the generation of what to do is kind of done but also rough
- Added creation of tags (with specification of attributes) - fix several inconsistencies in resolve_ambiguouities Still missing: - Creating/moving attributes (are detected but nothing is done in the actual conversion) - Between schemas the enforced order can also change this needs to be detected (And corrected at the very end of the conversion since the intermediate steps could lead to a lot of inconsistencies)
Next up clean up conversion - Create private function to create tags from a simple xpath with parent creation, since this should only be used in this specific circumstance, where we cannot rely on any one schema dictionasry fro complete order information - Moving attributes - Detect changing order (could also just recursively go over the whole file and look for the places where order does not match ()since this should require no user input) - Incompatible types (int -> bool and similar)
…he end of the conversion and not caring in the intermediate steps
… by reconverting everything into the namedtuples
THis way a conversion from Max4 to Max5 is possible under the right circumstances (There is a kpointlist and the bravais matrix explicitely)
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
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The file is not split up again instead the whole tree is written into one file
for more information, see https://pre-commit.ci
…umns are always there
Removing tags/attributes first can lead to tags attributes to be moved to disappear Now the elements are gathered beforehand and then reinserted
for more information, see https://pre-commit.ci
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This PR adds a commandline tool based on the Schema dictionaries for converting inp.xml files between different file versions. Avalable in the click cli via
masci-tools inpxmlFor this a conversion is needed, which describes what to do, which is either available as a json file or if not can be created via a series of interactive command line inputs. Conversions are at the moment assumed to be unique for each versionn pair and direction
TODO: