pyprocar.utilsprocar package

Submodules

pyprocar.utilsprocar.scriptFermi3D module

pyprocar.utilsprocar.utilsprocar module

class pyprocar.utilsprocar.utilsprocar.UtilsProcar(loglevel=30)[source]

Bases: object

This class store handy methods that do not fit any other place

members:

-Openfile: Tries to open a File, it has suitable values for PROCARs

and can handle gzipped files

-MergeFiles: concatenate two or more PROCAR files taking care of

metadata and kpoint indexes. Useful for splitted bandstructures calculation.

-FermiOutcar: it greps the Fermi Energy from a given outcar file.

-RecLatOutcar: it greps the reciprocal lattice from the outcar.

Methods

FermiOutcar(filename)

Just finds all E-fermi fields in the outcar file and keeps the last one (if more than one found).

MergeFiles(inFiles, outFile[, gzipOut])

Concatenate two or more PROCAR files.

OpenFile([FileName])

Tries to open a File, it has suitable values for PROCAR and can handle gzipped files

ProcarRepair(infilename, outfilename)

It Tries to repair some stupid problems due the stupid fixed format of the stupid fortran.

RecLatOutcar(filename)

Finds and return the reciprocal lattice vectors, if more than one set present, it return just the last one.

FermiOutcar(filename)[source]

Just finds all E-fermi fields in the outcar file and keeps the last one (if more than one found).

Args: -filename: the file name of the outcar to be readed

MergeFiles(inFiles, outFile, gzipOut=False)[source]

Concatenate two or more PROCAR files. This methods takes care of the k-indexes.

Useful when large number of K points have been calculated in different PROCARs.

Args: -inFiles: an iterable with files to be concatenated

-outFile: a string with the outfile name.

-gzipOut: whether gzip or not the outout file.

Warning: spin polarized case is not Ok!

OpenFile(FileName=None)[source]

Tries to open a File, it has suitable values for PROCAR and can handle gzipped files

Example:

>>> foo =  UtilsProcar.Openfile()
Tries to open "PROCAR", then "PROCAR.gz"
>>> foo = UtilsProcar.Openfile("../bar")
Tries to open "../bar". If it is a directory, it will try to open
"../bar/PROCAR" and if fails again "../bar/PROCAR.gz"
>>> foo = UtilsProcar.Openfile("PROCAR-spd.gz")
Tries to open a gzipped file "PROCAR-spd.gz"

If unable to open a file, it raises a “IOError” exception.

ProcarRepair(infilename, outfilename)[source]

It Tries to repair some stupid problems due the stupid fixed format of the stupid fortran.

Up to now it only separes k-points as the following: k-point 61 : 0.00000000-0.50000000 0.00000000 … to k-point 61 : 0.00000000 -0.50000000 0.00000000 …

But as I found new stupid errors they should be fixed here.

RecLatOutcar(filename)[source]

Finds and return the reciprocal lattice vectors, if more than one set present, it return just the last one.

Args: -filename: the name of the outcar file to be read

Module contents