diff --git a/src/qha/calculator.py b/src/qha/calculator.py index a81ab47..79f94da 100644 --- a/src/qha/calculator.py +++ b/src/qha/calculator.py @@ -12,7 +12,7 @@ """ import textwrap -from typing import Dict, Any, Optional +from typing import Any, Dict, Optional import numpy as np from lazy_property import LazyProperty @@ -20,19 +20,31 @@ import qha.multi_configurations.different_phonon_dos as different_phonon_dos import qha.multi_configurations.same_phonon_dos as same_phonon_dos import qha.tools -from qha.grid_interpolation import FinerGrid -from qha.basic_io.out import save_to_output from qha.basic_io import read_input +from qha.basic_io.out import save_to_output +from qha.grid_interpolation import FinerGrid from qha.single_configuration import free_energy -from qha.thermodynamics import * +from qha.thermodynamics import ( + adiabatic_bulk_modulus, + bulk_modulus_derivative, + entropy, + gruneisen_parameter, + isobaric_heat_capacity, + isothermal_bulk_modulus, + pressure, + thermal_expansion_coefficient, + thermodynamic_potentials, + volume, + volumetric_heat_capacity, +) from qha.type_aliases import Vector from qha.unit_conversion import ( + b3_to_a3, gpa_to_ry_b3, ry_b3_to_gpa, - b3_to_a3, - ry_to_j_mol, ry_to_ev, ry_to_j, + ry_to_j_mol, ) from qha.v2p import v2p @@ -292,9 +304,7 @@ def desired_pressure_status(self) -> None: DESIRED PRESSURE is too high (NTV is too large)! QHA results might not be right! Please reduce the NTV accordingly, for example, try to set NTV < {:4d}. - """.format( - ntv_max - ) + """.format(ntv_max) ), )