def test2(self): C70 = FullereneGenerator(N=70) C70.save() self.tmpdata.append(C70.fname) C70.save(structure_format='data') self.tmpdata.append(C70.fname)
def test1(self): buckyball = FullereneGenerator() buckyball.save(fname='buckyball.xyz') self.tmpdata.append(buckyball.fname) buckyball.save(fname='buckyball.data') self.tmpdata.append(buckyball.fname)