readVasp.py

Our initial implementation is for VASP output, so let’s focus on VASP.

VASP requires the following input files, although it can use many more:

• INCAR: Main list of parameters.
• KPOINTS: Specify the k-point grid.
• POSCAR: Specify atom positions.
• POTCAR: Specify atomic pseudopotentials.

VASP produces many output files, but the only files we retain are the input ones, listed above, and the two output files:

• OUTCAR: General log and results in human-readable format.
• vasprun.xml: All results in XML format.

During a study a researcher may produce terabytes of VASP-related information: for each of many structures, multiple VASP runs perform different relaxations.

Typically a group of related directories will be uploaded at once. They are identified by a wrapId.

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class nrelmat.readVasp.ResClass

An empty class used as a container for parseDir results.

The parseDir function will call either parsePylada or parseXml, and they will save the VASP results as attributes of an instance of ResClass.

nrelmat.readVasp.main()

Test driver: Extracts info from the output of a VASP run.

Command line parameters:

Parameter	Type	Description
-bugLev	integer	Debug level. Normally 0.
-readType	string	If ‘outcar’, read the OUTCAR file. If ‘xml’, read the vasprun.xml file. If ‘compare’, read both files and compare.
-allowExc	boolean	false/true: continue after error.
-inDir	string	Input directory containing OUTCAR and/or vasprun.xml.
-maxLev	int	Max number of levels to print for xml

nrelmat.readVasp.parseDir(bugLev, readType, allowExc, inDir, maxLev)

Extracts info from the output of a VASP run.

Parameters:

• bugLev (int): Debug level. Normally 0.
• readType (str): If ‘outcar’, calls nrelmat.ScanOutcar to read the OUTCAR file. If ‘xml’, calls nrelmat.ScanXml to read the vasprun.xml file. If ‘compare’, read both files and compare.
• allowExc (bool): continue after error.
• inDir (str): Input directory containing OUTCAR and/or vasprun.xml.
• maxLev (int) Max number of levels to print for xml (normally 0)

Returns:

• resObj (class ResClass): data object with attributes set.