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#!/usr/bin/python
import sys, subprocess, glob, re
from os import unlink, makedirs, chdir
from os.path import isdir, realpath, join
from shutil import rmtree
import pystache, json
from optparse import OptionParser
parser = OptionParser()
parser.add_option("-f", "--folder", dest="folder",
help="perform test for FOLDER", metavar="FOLDER")
parser.add_option("-s", "--scf",
action="store_true", dest="doscf", default=False,
help="perform Feff calculation with SCF (default is no SCF)")
(options, args) = parser.parse_args()
scf = 'noSCF'
if options.doscf: scf = 'withSCF'
repotop = realpath(join('..','..'))
if options.folder[-1] == '/': options.folder = options.folder[:-1]
## write the feff.inp file
target = join(options.folder, 'baseline', scf)
mat_json = json.load(open(join(options.folder, options.folder + '.json')))
mat_json['doscf']='* '
if options.doscf: mat_json['doscf']=''
if isdir(target): rmtree(target)
makedirs(target)
renderer = pystache.Renderer()
with open(join(target,'feff.inp'), 'w') as inp:
inp.write(renderer.render_path( join(options.folder, options.folder + '.mustache'), # material/material.mustache
mat_json )) # material/material.json
chdir(target)
## location of script for running a version of feff85exafs from the
## beginning of unit test developments,
## https://github.com/xraypy/feff85exafs/commit/cac0f8c90749ce52581a658c5a6c8ae144cc2211
f85escript = join(repotop, 'bin', 'f85e')
## run the f85e shell script, which emulates the behavior of the monolithic Feff application
subprocess.call(f85escript);
## cull the files we don't need for testing
feffoutput = glob.glob("*")
for f in sorted(feffoutput):
tosave = re.compile("feff(\d+\.dat|\.inp)|(chi|files|paths|xmu)\.dat|f85e.log")
if not tosave.match(f): unlink(f)
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