def test_complete_neb_subfolders(self): #raise SkipTest ingdir="%s/writedir/single_label1" % testdir recipedir="%s/writedir" % testdir topmetad = MASTFile("files/top_metadata_single") topmetad.data.append("origin_dir = %s/files\n" % testdir) #give origin directory topmetad.to_file("writedir/metadata.txt") metad = MASTFile("files/metadata_single") metad.to_file("%s/metadata.txt" % ingdir) kdict=dict() kdict['mast_program'] = 'vasp' kdict['mast_kpoints'] = [2,2,2,"M"] kdict['mast_xc'] = 'pw91' kdict['mast_neb_settings']=dict() kdict['mast_neb_settings']['images'] = 3 my_structure = pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure mywr = ChopIngredient(name=ingdir, program_keys = kdict, structure=my_structure) myoutcar = MASTFile("files/OUTCAR_completed") myoszicar = MASTFile("files/OSZICAR_completed") for subdir in ['00','01','02','03','04']: subname = "%s/%s" % (ingdir, subdir) os.mkdir(subname) mywr.keywords['name'] = subname mywr.checker.keywords['name'] = subname if not subdir in ['00','04']: mywr.write_singlerun() mywr.write_submit_script() myoutcar.to_file("%s/OUTCAR" % subname) myoszicar.to_file("%s/OSZICAR" % subname) myci = ChopIngredient(name=ingdir,program_keys=kdict, structure=my_structure) self.assertTrue(myci.complete_neb_subfolders()) os.remove("%s/03/OUTCAR" % ingdir) self.assertFalse(myci.complete_neb_subfolders())
def test_complete_neb_subfolders(self): #raise SkipTest ingdir = "%s/writedir/single_label1" % testdir recipedir = "%s/writedir" % testdir topmetad = MASTFile("files/top_metadata_single") topmetad.data.append("origin_dir = %s/files\n" % testdir) #give origin directory topmetad.to_file("writedir/metadata.txt") metad = MASTFile("files/metadata_single") metad.to_file("%s/metadata.txt" % ingdir) kdict = dict() kdict['mast_program'] = 'vasp' kdict['mast_kpoints'] = [2, 2, 2, "M"] kdict['mast_xc'] = 'pw91' kdict['mast_neb_settings'] = dict() kdict['mast_neb_settings']['images'] = 3 my_structure = pymatgen.io.vaspio.Poscar.from_file( "files/perfect_structure").structure mywr = ChopIngredient(name=ingdir, program_keys=kdict, structure=my_structure) myoutcar = MASTFile("files/OUTCAR_completed") myoszicar = MASTFile("files/OSZICAR_completed") for subdir in ['00', '01', '02', '03', '04']: subname = "%s/%s" % (ingdir, subdir) os.mkdir(subname) mywr.keywords['name'] = subname mywr.checker.keywords['name'] = subname if not subdir in ['00', '04']: mywr.write_singlerun() mywr.write_submit_script() myoutcar.to_file("%s/OUTCAR" % subname) myoszicar.to_file("%s/OSZICAR" % subname) myci = ChopIngredient(name=ingdir, program_keys=kdict, structure=my_structure) self.assertTrue(myci.complete_neb_subfolders()) os.remove("%s/03/OUTCAR" % ingdir) self.assertFalse(myci.complete_neb_subfolders())