Paser-vasp on Python

NOMAD and FAIRmat
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1

I am trying to use the parser-vasp on my local machine following the documentation on GitHub - nomad-coe/nomad-parser-vasp: This is a NOMAD parser for VASP. It will read VASP input and output files and provide all information in NOMAD's unified Metainfo based Archive format. but I am getting the following error:

assert parser is not None, "there is no parser matching sā€™ % mainfile
AssertionError: there is no parser matching vasp.zip

The python version I am using is 3.6.8 and vasp.zip contains a vasprun.xml file and an OUTCAR.

What could be the issue?

2

Thank you for your question Johanne,

when you upload data to NOMAD, you send a .zip file, which can contain lots of VASP files, but the parsers only parse individual files one-by-one. Therefore, to parse a VASP file (either the run.xml or OUTCAR file), just use it on one of the files not on a .zip with the file. Using the run.xml might give you higher fidelity as this one might contain more information about your calculation.

1 Like
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Right, it works now, thank you!