Commits (2)
......@@ -234,10 +234,7 @@ class Get_Properties():
#### getting number of atoms
self.num_of_atoms = num_of_atoms
self.num_of_atoms_supercell = phonopy_obj.supercell.get_number_of_atoms()
def post_process_band(self, frequency_unit_factor, parameters = None, is_eigenvectors=False, lookup_labels=False):
......@@ -385,6 +382,12 @@ class Get_Properties():
fe = fe/self.num_of_atoms
####
# The thermodynamic properties are reported by phonopy for the base
# system. Since the values in the metainfo are stored per the referenced
# system, we need to multiple by the size factor between the base system
# and the supersystem used in the calculations.
cv = cv*(self.num_of_atoms_supercell/self.num_of_atoms)
#### converting units
eVtoJoules = convert_unit_function('eV', 'joules')
eVperKtoJoules = convert_unit_function('eV*K**-1', 'joules*K**-1')
......
......@@ -25,7 +25,7 @@ def main():
packages=find_packages(),
install_requires=[
'nomadcore',
'phonopy @ git+https://gitlab.mpcdf.mpg.de/nomad-lab/phonopy@master#egg=phonopy'
'phonopy-nomad-lab'
],
)
......