if os.path.exists(gruneisen_filename): contents += "g" else: contents += "." if os.path.exists(qha_filename): contents += "q" else: contents += "." w.write(tmpl_mp.format(mid=num, pretty_formula=pretty_formula, contents=contents, spg="%s (%d) / %s" % (symmetry['international'], symmetry['number'], symmetry['hall']), num_units="%d" % get_Z(cell.get_numbers()), filename="mp-%d.tar.lzma" % num, date="%d-%d-%d" % (today.year, today.month, today.day))) if os.path.exists(dos_filename): w.write("Phonon DOS\n") w.write("-----------\n\n") w.write(".. image:: mp-{mid}-dos.png\n\n".format(mid=num)) if os.path.exists(tprops_filename): w.write("Thermal properties at constant volume\n") w.write("--------------------------------------\n\n") w.write(".. image:: mp-{mid}-tprops.png\n\n".format(mid=num))
def _get_Z(self): primitive = self._phonon.get_primitive() numbers = primitive.get_atomic_numbers() return get_Z(numbers)