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)
