Add vasprun parsing for split k-point paths #37
Merged
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Added a DataVasprun class in inputs to parse data directly from a vasprun.xml file. It can parse individual vaspruns or vaspruns from split k-point paths i.e. as generated with sumo for hybrid calculations like shown below:
DataVasprun only needs one argument -
path
to files. If we are interested in parsing only one specific vasprun that contains the entire k-point path,path=path/to/vasprun.xml
. However, in the case of multiple folders with separate vaspruns, such as above,path=band
will parse all the subfolders and vaspruns from there. Specifically this is made to work with sumo formatting but it should be easy enough to adapt to any other formats.