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:
We'll put these in lightshow/postprocess/extract.py (directory should already exist).
Objective is to define functions that extract useful information from completed jobs.
where the output dictionary can have keys like "spectra", "corehole energy", etc.
For FEFF it's really easy. Something like this:
As an example of extracting VASP spectra:
We want to do one of these for each of the codes:
We'll put these in
lightshow/postprocess/extract.py(directory should already exist).