execMimic.py

nrelmat.execMimic.main()

Mimics the execution of a program by checking that the input files are as we expect, and then copying previously calculated output files.

This program is used to mimic the execution of VASP for validity testing. See pylada/testValid.

Command line parameters:

Parameter	Type	Description
-bugLev	integer	Debug level. Normally 0.
-specFile	string	JSON file containing specs. See below.

specFile Contents:

Parameter	Description
refRoot	Root dir of the reference tree
workRoot	Root dir of the tree to be checked
inFiles	List of files to be checked in each work dir
outFiles	List of files to copy from ref dir to work dir. If ‘’, copy all except inFiles and omits.
omitFiles	List of regexs of outFiles to omit.
absEpsilon	Absolute epsilon for comparing floats of work inFile vs ref inFile.
relEpsilon	Relative epsilon for comparing floats of work inFile vs ref inFile.
logFile	Log file for execMimic output.

inSpec file example::

{
  "absEpsilon":   "1.e-6",
  "relEpsilon":   "1.e-6",
  "refRoot":      "/home/me/reference",
  "workRoot":     "/home/me/test",
  "inFiles":      "INCAR,KPOINTS,POSCAR,POTCAR",
  "outFiles":     "",
  "omitFiles":    "^pbs.*$,^std.*$",
  "logFile":      "/home/me/execMimic.log"
}

nrelmat.execMimic.testRegexs(regexs, fname)

Returns True if fname matches any of the regex.

nrelmat.execMimic.checkFiles(logName, absEpsilon, relEpsilon, patha, pathb)

Compares two files. If they are identical except for possible floating points within absolute absEpsilon and relative relEpsilon, return True.