add element replace parser for cp2k output and refactor the unittest for cp2k output#234
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## devel #234 +/- ##
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+ Coverage 82.04% 82.09% +0.05%
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Files 58 58
Lines 5034 5043 +9
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+ Hits 4130 4140 +10
+ Misses 904 903 -1
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wanghan-iapcm
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Dec 10, 2021
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cp2k can replace atomic symbol to fine tune the atomic state when labeling.
For example: Fe in Fe2O3 has two states where one has 5 d alpha electron and the other one has 5 d beta electron.
In cp2k input KIND SECTION, KIND symbols can be replaced with
Fe1andFe2, meanwhile the ELEMENT keyword is set toFe, such asAnd the output for coordinate is
it is obvious that parsing element symbol can't distinguish the two types of 'Fe'
Now, I parse the
first, in cp2k output
then replace the
element Kindwith the symbols in coordinate block.