# This file is part of cclib (http://cclib.sf.net), a library for parsing # and interpreting the results of computational chemistry packages. # # Copyright (C) 2006, the cclib development team # # The library is free software, distributed under the terms of # the GNU Lesser General Public version 2.1 or later. You should have # received a copy of the license along with cclib. You can also access # the full license online at http://www.gnu.org/copyleft/lgpl.html. __revision__ = "$Revision: 1019 $" import os import sys import unittest from cclib.parser import ADF, GAMESS, GAMESSUK, Gaussian, Jaguar, Molpro, ORCA # All supported parsers. parsers = [ "ADF", "GAMESS", "GAMESSUK", "Gaussian", "Jaguar", "Molpro", "ORCA" ] # The modules to be included in the global test testall(). test_modules = [ "SP", "SPun", "GeoOpt", "Basis", "Core", # Basic calculations. "MP", "CC", "CI", "TD", "TDun", # Post-SCF calculations. "vib" ] # Other property calculations. def getfile(parser, *location): """Returns a parsed logfile. Inputs: parser - a logfile parser class (subclass of LogFile) *location - subdirectory and data filename(s) Outputs: data - the resulting data object logfile - the parser object used for parsing """ # GAMESS-UK files are in the GAMESS path. if parser.__name__=="GAMESSUK": location = ("..", "data", "GAMESS-UK") + location else: location = ("..", "data", parser.__name__) + location # Now construct the proper full path(s). # Multiple paths will be in a list only if more than one data file given. # Presently, location contains only one subdirectory (basic*), # so this is easy since there are normally 5 elements in location. if len(location) == 5: filename = os.path.join(*location) else: filename = [os.path.join(*(location[:4]+location[n:n+1])) for n in range(4,len(location))] logfile = parser(filename) logfile.logger.setLevel(0) data = logfile.parse() return data, logfile def gettestdata(module=None): """Returns a dict of test files for a given module.""" lines = open('testdata').readlines() # Remove blank lines and those starting with '#'. lines = [line.split() for line in lines if (line.strip() and line[0] != '#')] # Filter for lines only for the given module. if module: lines = [line for line in lines if line[0] == module] testdata = {} for line in lines: test = {} test["module"] = line[0] test["parser"] = line[1] test["location"] = line[3:] testclass = line[2] testdata[testclass] = test return testdata def visualtests(): """These are not formal tests -- but they should be eyeballed.""" output = [ getfile(Gaussian,"basicGaussian03","dvb_gopt.out")[0], getfile(GAMESS,"basicPCGAMESS","dvb_gopt_a.out")[0], getfile(GAMESS,"basicGAMESS-US","dvb_gopt_a.out")[0], getfile(ADF,"basicADF2007.01","dvb_gopt.adfout")[0], getfile(Jaguar,"basicJaguar7.0", "dvb_gopt.out")[0], getfile(Molpro,"basicMolpro2006", "dvb_gopt.out", "dvb_gopt.out")[0], ] print "\n\nMO energies of optimised dvb" print " ", "".join(["%-12s" % x for x in ['Gaussian03','PC-GAMESS','GAMESS-US','ADF2007.01','Jaguar7.0','Molpro2006']]) print "HOMO", " ".join(["%+9.4f" % x.moenergies[0][x.homos[0]] for x in output]) print "LUMO", " ".join(["%+9.4f" % x.moenergies[0][x.homos[0]+1] for x in output]) print "H-L ", " ".join(["%9.4f" % (x.moenergies[0][x.homos[0]+1]-x.moenergies[0][x.homos[0]],) for x in output]) def importName(modulename, name): """Import from a module whose name is determined at run-time. Taken from Python Cookbook 2nd ed O'Reilly Recipe 16.3. Additionally, also returns None if module does not habe attribute name. Inputs: modulename - name of the module name - name to be imported """ try: module = __import__(modulename, globals(), locals(), [name]) except ImportError: return None return getattr(module, name, None) def testall(parserchoice=parsers, modules=test_modules): """Run all unittests in all modules.""" # Make sure we are in the test directory of this script, # so that getfile() can access the data files. curdir = os.path.abspath(os.curdir) destdir = os.path.dirname(__file__) if destdir: os.chdir(destdir) perpackage = {} errors = [] for module in modules: testdata = gettestdata(module) if parserchoice: testdata = dict([ (x,y) for x,y in testdata.iteritems() if y['parser'] in parserchoice ]) testnames = testdata.keys() testnames.sort() for name in testnames: path = '/'.join(testdata[name]["location"]) program = testdata[name]["location"][0][5:] try: test = importName("test%s" %module, name) except: errors.append("ERROR: could not import %s from %s." %(name, module)) else: print "\n**** test%s: %s ****" %(module, test.__doc__) parser = testdata[name]["parser"] location = testdata[name]["location"] test.data, test.logfile = getfile(eval(parser), *location) myunittest = unittest.makeSuite(test) a = unittest.TextTestRunner(verbosity=2).run(myunittest) l = perpackage.setdefault(program, [0, 0, 0, 0]) l[0] += a.testsRun l[1] += len(a.errors) l[2] += len(a.failures) if hasattr(a, "skipped"): l[3] += len(a.skipped) print "\n\n********* SUMMARY PER PACKAGE ****************" names = perpackage.keys() names.sort() total = [0, 0, 0, 0] print " "*14, "\t".join(["Total", "Passed", "Failed", "Errors", "Skipped"]) for name in names: l = perpackage[name] print name.ljust(15), "%3d\t%3d\t%3d\t%3d\t%3d" % (l[0], l[0]-l[1]-l[2]-l[3], l[2], l[1], l[3]) for i in range(4): total[i] += l[i] print "\n\n********* SUMMARY OF EVERYTHING **************" print "TOTAL: %d\tPASSED: %d\tFAILED: %d\tERRORS: %d\tSKIPPED: %d" \ %(total[0], total[0]-(total[1]+total[2]+total[3]), total[2], total[1], total[3]) if errors: print "\n".join(errors) print "\n\n*** Visual tests ***" visualtests() # Return to the directory we started from. if destdir: os.chdir(curdir) if __name__ == "__main__": chosen_parsers = [p for p in parsers if p in sys.argv] or parsers chosen_modules = [m for m in test_modules if m in sys.argv] or test_modules testall(chosen_parsers, chosen_modules)