Merge develop into master for new release v.1.2.0 #126
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-Only routines with no explicit xpath need it Now the xml_util routines can be modified one by one
- path_spec argument added to specify path with contains not_contains arguments - shift_value tests fail since the test input file is Max4 and there are many attributes denoted as string which were expected to be float
…er function This function is much more general and uses the information in the schema dictionary to correctly handle all cases and if it needs to recursively goes deeper to set more complex constructs
- Same problem as for shift_value the input file for the tests need to be moved to max5
…et_atomgr_label is used
The kpoint paths and list forms of MaXR5 have changed. For now I adjusted the path. Fleurinpdata might be back compatible. Fixed pretty print of fleurinpmodifier show, since to string returns a bit string, which was not converted for python3. Also paths for dos switches. This is not backcompatible, without xpaths from schema files.
Support for MaXR5, not all green. Main workflows run. Important for iffaiida tutorial
before they were stored as attributes in the database. Also now if we clone a fleurinp data node it will update the search paths of the new one and if the schema file of the old one is not available it will search for a new one.
broeder-j
changed the title
Add some error messages to prevent kpoint paths being used for DOS calculations And do not switch the kpoint set by default for DOS calculations
Codecov Report
@@ Coverage Diff @@
## master #126 +/- ##
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- Coverage 68.57% 66.12% -2.45%
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Files 71 119 +48
Lines 10501 12434 +1933
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+ Hits 7201 8222 +1021
- Misses 3300 4212 +912
Continue to review full report at Codecov.
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…ions (mode for this was added in masci-tools 0.4.8)
difflib so far works only for base command, in order to work for all the cmd line interface has to be restructured a bit
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I do not understand the current error in the CI with the docs build. Locally I have no problems. But there I also have a different python version... Readthedocs builds fine ignores this exception. But the sphinx-click extension is not working there for the CLI |
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@broeder-j Simply adding EDIT: Problem is I don't know how you would add the |
add reentry scan after dependency installations since sphinx-click fails otherwise and move to python 3.8 since sphinx 4.0 has some problems for python 3.7
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@janssenhenning Thx |
… instead error codes should be returned
Uodates for the Database graph/Visualizations are missing
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