Postprocessing for spectra

[matthewcarbone]

Objective is to define functions that extract useful information from completed jobs.

def extract_FEFF(path: str) -> dict

where the output dictionary can have keys like "spectra", "corehole energy", etc.

For FEFF it's really easy. Something like this:

def extract_FEFF(path):
    # NOT QUITE THIS SIMPLE!!!
    return {"spectra": np.loadtxt(path / "xmu.dat"), "fermi_level": ...}

As an example of extracting VASP spectra:

grep "IMAGINARY DIELECTRIC FUNCTION" OUTCAR -A 40002 > mu.txt

We want to do one of these for each of the codes:

• FEFF (priority)
• VASP (secondary)
• XSpectra
• OCEAN
• EXCITING

We'll put these in lightshow/postprocess/extract.py (directory should already exist).