viperleed.calc.files.iosearch

Module iosearch of viperleed.calc.files.

Functions for reading, processing and writing files relevant to the search.

Functions

generateSearchInput(sl, rp[, steuOnly, ...])	Generates a PARAM and a search.steu file for the search.
readDataChem(rp, source[, cutoff, max_configs])	Reads the data from a list of data.chem files, or a single file.
readSDTL_blocks(content[, whichR, ...])	Attempts to interpret a given string as one or more blocks of an SD.TL file.
readSDTL_end([filename, n_expect])	Reads the last generation block from the SD.TL file, starting from the last line containing a GENERATION label.
readSDTL_next([filename, offset])	Reads SDTL from offset to end, returns new offset and the content in between as string.
repeat_fetch_SDTL_last_block(which_beams, ...)
writeRfInfo(sl, rp[, file_path])	Generates r-factor parameters for the search, combines them with the experimental beams in AUXEXPBEAMS format to make the entire input for the search, returns that as a string.
writeSearchOutput(sl, rp[, parinds, silent, ...])	Modifies data in sl and rp to reflect the search result given by parinds, then writes POSCAR and VIBROCC.

Exceptions

SearchIOEmptyFileError(message)	Raised if file read for the search has no content
SearchIORaceConditionError(message)	Raised if reading of control.chem does not return the expected number of lines