out.xml Parser Changes
#29
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bandgap only parsed in histogram mode
this way looking at the cache it should be obvious which versions were already obtained
… in the out_dict renamed to 'force_atoms', 'abspos_atoms' and 'force_largest_component'
Codecov Report
@@ Coverage Diff @@
## develop #29 +/- ##
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- Coverage 68.29% 68.28% -0.02%
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Files 65 65
Lines 10388 10387 -1
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- Hits 7095 7093 -2
- Misses 3293 3294 +1 |
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Closes #10
This PR includes most of the changes discussed in #10:
- Names of distance outputs now all end in
_convergencefor more intuitive naming (charge_density is now density_convergence)- force and abspos entries are grouped in one list
- removed
creator_target_structuresince it is always None from the out file-
number_of_kpointswas previously missing-
bandgapis only parsed ifmode='hist'(only then fleur writes this output. Maybe this should be adjusted)