ScanOutcar.py

nrelmat.ScanOutcar.main()

Test driver. Extracts info from VASP OUTCAR, INCAR, and POSCAR files. See doc for badparms.

class nrelmat.ScanOutcar.ResClass

A container for the results of scanOutcar. The results are saved as attributes of the object.

class nrelmat.ScanOutcar.Sspec(tag, pat, which, numMin, numMax, tp)

Specifies regex, numMin, etc, for one scalar to be found in OUTCAR.

class nrelmat.ScanOutcar.ScanOutcar(bugLev, inDir, resObj)

Extracts info from OUTCAR, INCAR, and POSCAR files. Typical usage:

resObj = ResClass()
ScanOutcar( bugLev, inDir, resObj)
print 'ediff: %g' % (resObj.ediff,)

ScanOutcar.parseIncar(resObj)

Extracts info from a VASP INCAR file, setting resObj attributes.

ScanOutcar.parsePoscar(resObj)

Extracts info from a VASP POSCAR file, setting resObj attributes. No longer used.

ScanOutcar.getScalars(resObj)

Extracts scalars from OUTCAR, setting resObj attributes.

ScanOutcar.getDate(resObj)

Extracts runDate from OUTCAR, setting resObj.runDate.

ScanOutcar.getTimes(resObj)

Extracts timing info from OUTCAR, setting attrs in resObj.

ScanOutcar.getSystem(resObj)

Extracts systemName from OUTCAR, setting resObj.systemName

ScanOutcar.getCategEnergy(resObj)

Extracts energyNoEntrps, efermi0 from OUTCAR, setting resObj attributes.

ScanOutcar.getBasisMats(resObj)

Extracts basis matrices from OUTCAR, setting resObj attributes.

ScanOutcar.getTypeNames(resObj)

Extracts typeNames from OUTCAR, setting resObj attribute.

ScanOutcar.getTypeNums(resObj)

Extracts typeNums (ions per type) from OUTCAR, setting resObj attributes.

ScanOutcar.getInitialPositions(resObj)

Extracts initial position matrices from OUTCAR, setting resObj attributes.

ScanOutcar.getFinalPositionsForce(resObj)

Extracts final positions and forces from OUTCAR, setting resObj attributes.

ScanOutcar.getStressMat(resObj)

Extracts final stress matrix from OUTCAR, setting resObj attributes.

ScanOutcar.getTypeMassValence(resObj)

Extracts masses and valences from OUTCAR, setting resObj attributes.

ScanOutcar.getTypePseudos(resObj)

Extracts pseudopotential names from OUTCAR, setting resObj attributes.

ScanOutcar.getMagmoms(resObj)

Extracts magnetic moments from OUTCAR, setting resObj attributes.

ScanOutcar.getKpointMat(resObj)

Extracts kpoints, weights, mults from OUTCAR, setting resObj attributes.

ScanOutcar.getEigenMat(resObj)

Extracts eigenvalues and occupancies from OUTCAR, setting resObj attributes.

ScanOutcar.findLines(pats, numMin, numMax)

Finds a list of line numbers in OUTCAR matching pats. Each line num is the start of a group of lines that consecutively match the patterns in pats.

ScanOutcar.parseMatrix(ntok, begLine, endLine, begCol, endCol)

Parses an array line:

0.0004124  2.1551750  2.1553184    -0.2320833  0.2320088  0.2320195
2.1551376  0.0004322  2.1552987     0.2320129 -0.2320836  0.2320237
2.1548955  2.1549131  0.0006743     0.2320650  0.2320652 -0.2320942

Returns an np.ndarray.

ScanOutcar.formatMatrix(vmat)

Formats a matrix for printing.

ScanOutcar.formatMatrixPython(vmat)

Formats a matrix in Python input format.

ScanOutcar.checkClose(mata, matb, absErr)

Checks that two matrices have the same shape and are close in value.

ScanOutcar.throwerr(msg, ix)

Raises an Exception