diff --git a/parser/parser-molcas/runtests.py b/parser/parser-molcas/runtests.py new file mode 100755 index 0000000000000000000000000000000000000000..23b4d4b8b1c5b81fc2c543e2639fedef71acccd3 --- /dev/null +++ b/parser/parser-molcas/runtests.py @@ -0,0 +1,50 @@ +#!/usr/bin/env python + +# xXXXXxx This file copied from GULP XXXxxXxxXXXX + +from __future__ import print_function +from glob import glob +import re +from optparse import OptionParser +from subprocess import Popen, PIPE +import os +from ase.parallel import world +import platform + +p = OptionParser() +opts, args = p.parse_args() + +if len(args) == 0: + testfiles = glob('test/test???.input.out') + testfiles.sort() + + #tests = {} + + #testfiles.sort() + #print(testfiles) + + #pat = re.compile('test/outputs/example(\d+)[ab]?.got') + + #for fname in testfiles: + # print(fname, pat.match(fname)) + #testfiles.sort(key=lambda fname: + # int(pat.match(fname).group(1))) + #for f in testfiles: + # print(f) +else: + testfiles = argv + +for i, testfile in enumerate(testfiles): + if i % world.size != world.rank: + continue + dirname, basename = os.path.split(testfile) + print(basename) + py = 'python' + if platform.node() == 'labdev-nomad': + py = '/labEnv3/bin/python' + args = [py, 'main.py', '--annotate'] + args.append(testfile) + proc = Popen(args, stdout=PIPE) + txt = proc.stdout.read() + with open('%s.json' % testfile, 'w') as fd: + fd.write(txt.decode('ascii'))