Module name change from anharmonic to phono3py

.travis.yml

@@ -26,7 +26,7 @@ install:
     - cat __nanoversion__.txt
     - python setup.py install
 
-script: "( cd test/anharmonic ; for d in * ; do ( cd $d ; for f in test_*.py ; do python $f ; done  ) ; done; cd ../.. )"
+script: "( cd test/phono3py ; for d in * ; do ( cd $d ; for f in test_*.py ; do python $f ; done  ) ; done; cd ../.. )"
 
 deploy:
     # testing pypi

MANIFEST.in

@@ -3,5 +3,4 @@ graft c/anharmonic_h
 graft c/spglib_h
 graft c/kspclib_h
 graft example
-graft example-phono3py
 include setup.py

conda/meta.yaml

@@ -43,7 +43,7 @@ requirements:
 test:
   # Python imports
   imports:
-    - anharmonic
+    - phono3py
 
 #  commands:
 #    # You can put test commands to be run here.  Use this to test that the

example/Si/Si.py

@@ -5,14 +5,14 @@ from phonopy.interface.vasp import read_vasp
 from phonopy.file_IO import parse_BORN
 from phonopy.units import Bohr, Hartree
 from phonopy.harmonic.force_constants import show_drift_force_constants
-from anharmonic.phonon3.fc3 import show_drift_fc3
-from anharmonic.phonon3 import Phono3py
-from anharmonic.file_IO import (parse_disp_fc3_yaml,
-                                parse_disp_fc2_yaml,
-                                parse_FORCES_FC2,
-                                parse_FORCES_FC3,
-                                read_fc3_from_hdf5,
-                                read_fc2_from_hdf5)
+from phono3py.phonon3.fc3 import show_drift_fc3
+from phono3py.phonon3 import Phono3py
+from phono3py.file_IO import (parse_disp_fc3_yaml,
+                              parse_disp_fc2_yaml,
+                              parse_FORCES_FC2,
+                              parse_FORCES_FC3,
+                              read_fc3_from_hdf5,
+                              read_fc2_from_hdf5)
 
 cell = read_vasp("POSCAR-unitcell")
 mesh = [11, 11, 11]

phono3py/cui/create_force_constants.py

@@ -34,17 +34,17 @@
 
 import sys
 from phonopy.harmonic.force_constants import show_drift_force_constants
-from anharmonic.phonon3.fc3 import show_drift_fc3
-from anharmonic.file_IO import (parse_disp_fc3_yaml,
-                                parse_disp_fc2_yaml,
-                                parse_FORCES_FC2,
-                                parse_FORCES_FC3,
-                                read_fc3_from_hdf5,
-                                read_fc2_from_hdf5,
-                                write_fc3_to_hdf5,
-                                write_fc2_to_hdf5)
-from anharmonic.cui.show_log import (show_phono3py_force_constants_settings,
-                                     print_error, file_exists)
+from phono3py.phonon3.fc3 import show_drift_fc3
+from phono3py.file_IO import (parse_disp_fc3_yaml,
+                              parse_disp_fc2_yaml,
+                              parse_FORCES_FC2,
+                              parse_FORCES_FC3,
+                              read_fc3_from_hdf5,
+                              read_fc2_from_hdf5,
+                              write_fc3_to_hdf5,
+                              write_fc2_to_hdf5)
+from phono3py.cui.show_log import (show_phono3py_force_constants_settings,
+                                   print_error, file_exists)
 
 def create_phono3py_force_constants(phono3py,
                                     phonon_supercell_matrix,

phono3py/cui/create_supercells.py

@@ -33,8 +33,8 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 import sys
-from anharmonic.phonon3 import Phono3py
-from anharmonic.file_IO import write_disp_fc3_yaml, write_disp_fc2_yaml
+from phono3py.phonon3 import Phono3py
+from phono3py.file_IO import write_disp_fc3_yaml, write_disp_fc2_yaml
 
 def create_phono3py_supercells(unitcell,
                                supercell_matrix,

phono3py/cui/translate_settings.py

@@ -34,7 +34,7 @@
 
 import numpy as np
 from phonopy.units import VaspToTHz
-from anharmonic.phonon3.triplets import get_grid_point_from_address
+from phono3py.phonon3.triplets import get_grid_point_from_address
 
 def get_phono3py_configurations(settings):
     primitive_matrix = settings.get_primitive_matrix()

phono3py/cui/triplets_info.py

@@ -34,10 +34,10 @@
 
 import sys
 import numpy as np
-from anharmonic.file_IO import (write_ir_grid_points,
-                                write_grid_address_to_hdf5)
-from anharmonic.phonon3.triplets import (get_coarse_ir_grid_points,
-                                         get_number_of_triplets)
+from phono3py.file_IO import (write_ir_grid_points,
+                              write_grid_address_to_hdf5)
+from phono3py.phonon3.triplets import (get_coarse_ir_grid_points,
+                                       get_number_of_triplets)
 
 def write_grid_points(primitive,
                       mesh,

phono3py/other/isotope.py

@@ -38,8 +38,8 @@ from phonopy.structure.tetrahedron_method import TetrahedronMethod
 from phonopy.phonon.tetrahedron_mesh import get_tetrahedra_frequencies
 from phonopy.units import VaspToTHz
 from phonopy.structure.atoms import isotope_data
-from anharmonic.phonon.solver import set_phonon_c, set_phonon_py
-from anharmonic.phonon3.triplets import get_bz_grid_address, gaussian
+from phono3py.phonon.solver import set_phonon_c, set_phonon_py
+from phono3py.phonon3.triplets import get_bz_grid_address, gaussian
 
 def get_mass_variances(primitive):
     symbols = primitive.get_chemical_symbols()
@@ -164,7 +164,7 @@ class Isotope(object):
 
     def _run_c(self):
         self._set_phonon_c(self._grid_points)
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         gamma = np.zeros(len(self._band_indices), dtype='double')
         if self._sigma is None:
             self._set_integration_weights()
@@ -202,7 +202,7 @@ class Isotope(object):
         self._set_integration_weights_c(thm)
 
     def _set_integration_weights_c(self, thm):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         unique_vertices = thm.get_unique_tetrahedra_vertices()
         neighboring_grid_points = np.zeros(
             len(unique_vertices) * len(self._grid_points), dtype='intc')

phono3py/phonon/solver.py

@@ -7,7 +7,7 @@ def get_phonons_at_qpoints(frequencies,
                            frequency_factor_to_THz,
                            nac_q_direction=None,
                            lapack_zheev_uplo='L'):
-    import anharmonic._lapackepy as lapackepy
+    import phono3py._lapackepy as lapackepy
 
     (svecs,
      multiplicity,
@@ -45,7 +45,7 @@ def set_phonon_c(dm,
                  frequency_factor_to_THz,
                  nac_q_direction,
                  lapack_zheev_uplo):
-    import anharmonic._lapackepy as lapackepy
+    import phono3py._lapackepy as lapackepy
 
     (svecs,
      multiplicity,

phono3py/phonon3/__init__.py

@@ -8,23 +8,23 @@ from phonopy.harmonic.force_constants import (get_fc2, set_permutation_symmetry,
 from phonopy.harmonic.displacement import get_least_displacements
 from phonopy.harmonic.displacement import direction_to_displacement as \
      direction_to_displacement_fc2
-from anharmonic.phonon3.imag_self_energy import (get_imag_self_energy,
-                                                 write_imag_self_energy,
-                                                 get_linewidth,
-                                                 write_linewidth)
-from anharmonic.phonon3.frequency_shift import get_frequency_shift
-from anharmonic.phonon3.interaction import Interaction
-from anharmonic.phonon3.conductivity_RTA import get_thermal_conductivity_RTA
-from anharmonic.phonon3.conductivity_LBTE import get_thermal_conductivity_LBTE
-from anharmonic.phonon3.joint_dos import JointDos
-from anharmonic.phonon3.displacement_fc3 import (get_third_order_displacements,
-                                                 direction_to_displacement)
-from anharmonic.file_IO import write_joint_dos, write_phonon_to_hdf5
-from anharmonic.other.isotope import Isotope
-from anharmonic.phonon3.fc3 import (get_fc3,
-                                    set_permutation_symmetry_fc3,
-                                    set_translational_invariance_fc3,
-                                    cutoff_fc3_by_zero)
+from phono3py.phonon3.imag_self_energy import (get_imag_self_energy,
+                                               write_imag_self_energy,
+                                               get_linewidth,
+                                               write_linewidth)
+from phono3py.phonon3.frequency_shift import get_frequency_shift
+from phono3py.phonon3.interaction import Interaction
+from phono3py.phonon3.conductivity_RTA import get_thermal_conductivity_RTA
+from phono3py.phonon3.conductivity_LBTE import get_thermal_conductivity_LBTE
+from phono3py.phonon3.joint_dos import JointDos
+from phono3py.phonon3.displacement_fc3 import (get_third_order_displacements,
+                                               direction_to_displacement)
+from phono3py.file_IO import write_joint_dos, write_phonon_to_hdf5
+from phono3py.other.isotope import Isotope
+from phono3py.phonon3.fc3 import (get_fc3,
+                                  set_permutation_symmetry_fc3,
+                                  set_translational_invariance_fc3,
+                                  cutoff_fc3_by_zero)
 
 class Phono3py(object):
     def __init__(self,

phono3py/phonon3/collision_matrix.py

@@ -2,8 +2,8 @@ import sys
 import numpy as np
 from phonopy.units import THzToEv, Kb
 from phonopy.harmonic.force_constants import similarity_transformation
-from anharmonic.phonon3.imag_self_energy import ImagSelfEnergy
-from anharmonic.phonon3.triplets import get_triplets_third_q_list
+from phono3py.phonon3.imag_self_energy import ImagSelfEnergy
+from phono3py.phonon3.triplets import get_triplets_third_q_list
 
 class CollisionMatrix(ImagSelfEnergy):
     """
@@ -123,7 +123,7 @@ class CollisionMatrix(ImagSelfEnergy):
                     self._run_py_collision_matrix()
 
     def _run_c_collision_matrix(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.collision_matrix(self._collision_matrix,
                                  self._pp_strength,
                                  self._frequencies,
@@ -139,7 +139,7 @@ class CollisionMatrix(ImagSelfEnergy):
                                  self._cutoff_frequency)
 
     def _run_c_reducible_collision_matrix(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.reducible_collision_matrix(self._collision_matrix,
                                            self._pp_strength,
                                            self._frequencies,

phono3py/phonon3/conductivity.py

@@ -2,10 +2,10 @@ import numpy as np
 from phonopy.phonon.group_velocity import get_group_velocity
 from phonopy.harmonic.force_constants import similarity_transformation
 from phonopy.units import EV, THz, Angstrom
-from anharmonic.phonon3.triplets import (get_grid_address, reduce_grid_points,
-                                         get_ir_grid_points,
-                                         from_coarse_to_dense_grid_points)
-from anharmonic.other.isotope import Isotope
+from phono3py.phonon3.triplets import (get_grid_address, reduce_grid_points,
+                                       get_ir_grid_points,
+                                       from_coarse_to_dense_grid_points)
+from phono3py.other.isotope import Isotope
 
 unit_to_WmK = ((THz * Angstrom) ** 2 / (Angstrom ** 3) * EV / THz /
                (2 * np.pi)) # 2pi comes from definition of lifetime.

phono3py/phonon3/conductivity_LBTE.py

@@ -2,14 +2,14 @@ import sys
 import numpy as np
 from phonopy.phonon.degeneracy import degenerate_sets
 from phonopy.units import THz, Angstrom
-from anharmonic.phonon3.conductivity import Conductivity
-from anharmonic.phonon3.collision_matrix import CollisionMatrix
-from anharmonic.phonon3.triplets import (get_grid_points_by_rotations,
-                                         get_BZ_grid_points_by_rotations)
-from anharmonic.file_IO import (write_kappa_to_hdf5,
-                                write_collision_to_hdf5,
-                                read_collision_from_hdf5,
-                                write_collision_eigenvalues_to_hdf5)
+from phono3py.phonon3.conductivity import Conductivity
+from phono3py.phonon3.collision_matrix import CollisionMatrix
+from phono3py.phonon3.triplets import (get_grid_points_by_rotations,
+                                       get_BZ_grid_points_by_rotations)
+from phono3py.file_IO import (write_kappa_to_hdf5,
+                              write_collision_to_hdf5,
+                              read_collision_from_hdf5,
+                              write_collision_eigenvalues_to_hdf5)
 from phonopy.units import THzToEv, Kb
 
 def get_thermal_conductivity_LBTE(
@@ -614,7 +614,7 @@ class Conductivity_LBTE(Conductivity):
         return weights
 
     def _symmetrize_collision_matrix(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.symmetrize_collision_matrix(self._collision_matrix)
 
         # Average matrix elements belonging to degenerate bands
@@ -646,7 +646,7 @@ class Conductivity_LBTE(Conductivity):
                     col_mat[:, :, :, :, :, i, j, :] = sum_col
         
     def _symmetrize_reducible_collision_matrix(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.symmetrize_collision_matrix(self._collision_matrix)
         
         # Average matrix elements belonging to degenerate bands
@@ -722,12 +722,12 @@ class Conductivity_LBTE(Conductivity):
             v[:] = e * v
             v[:] = np.dot(v, v.T) # inv_col
         elif method == 1:
-            import anharmonic._phono3py as phono3c
+            import phono3py._phono3py as phono3c
             w = np.zeros(num_ir_grid_points * num_band * 3, dtype='double')
             phono3c.inverse_collision_matrix(
                 self._collision_matrix, w, i_sigma, i_temp, self._pinv_cutoff)
         elif method == 2:
-            import anharmonic._phono3py as phono3c
+            import phono3py._phono3py as phono3c
             w = np.zeros(num_ir_grid_points * num_band * 3, dtype='double')
             phono3c.inverse_collision_matrix_libflame(
                 self._collision_matrix, w, i_sigma, i_temp, self._pinv_cutoff)

phono3py/phonon3/conductivity_RTA.py

@@ -2,11 +2,11 @@ import numpy as np
 from phonopy.phonon.group_velocity import get_group_velocity
 from phonopy.units import THzToEv, THz, Angstrom
 from phonopy.phonon.thermal_properties import mode_cv as get_mode_cv
-from anharmonic.file_IO import (write_kappa_to_hdf5, write_triplets,
-                                read_gamma_from_hdf5, write_grid_address)
-from anharmonic.phonon3.conductivity import Conductivity, unit_to_WmK
-from anharmonic.phonon3.imag_self_energy import ImagSelfEnergy
-from anharmonic.phonon3.triplets import get_grid_points_by_rotations
+from phono3py.file_IO import (write_kappa_to_hdf5, write_triplets,
+                              read_gamma_from_hdf5, write_grid_address)
+from phono3py.phonon3.conductivity import Conductivity, unit_to_WmK
+from phono3py.phonon3.imag_self_energy import ImagSelfEnergy
+from phono3py.phonon3.triplets import get_grid_points_by_rotations
 
 def get_thermal_conductivity_RTA(
         interaction,

phono3py/phonon3/fc3.py

@@ -8,8 +8,8 @@ from phonopy.harmonic.force_constants import (similarity_transformation,
                                               get_positions_sent_by_rot_inv,
                                               set_translational_invariance)
 from phonopy.harmonic.dynamical_matrix import get_equivalent_smallest_vectors
-from anharmonic.phonon3.displacement_fc3 import (get_reduced_site_symmetry,
-                                                 get_bond_symmetry)
+from phono3py.phonon3.displacement_fc3 import (get_reduced_site_symmetry,
+                                               get_bond_symmetry)
 
 def get_fc3(supercell,
             disp_dataset,
@@ -148,7 +148,7 @@ def distribute_fc3(fc3_least_atoms,
                 sys.stdout.flush()
 
             try:
-                import anharmonic._phono3py as phono3c
+                import phono3py._phono3py as phono3c
                 phono3c.distribute_fc3(fc3,
                                        fc3_least_atoms,
                                        i,
@@ -168,7 +168,7 @@ def distribute_fc3(fc3_least_atoms,
 
 def set_permutation_symmetry_fc3(fc3):
     try:
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.permutation_symmetry_fc3(fc3)
     except ImportError:
         num_atom = fc3.shape[0]

phono3py/phonon3/frequency_shift.py

@@ -1,8 +1,8 @@
 import numpy as np
 from phonopy.units import THzToEv, Kb, VaspToTHz, Hbar, EV, Angstrom, THz, AMU
 from phonopy.phonon.degeneracy import degenerate_sets
-from anharmonic.phonon3.triplets import occupation
-from anharmonic.file_IO import write_frequency_shift
+from phono3py.phonon3.triplets import occupation
+from phono3py.file_IO import write_frequency_shift
 
 def get_frequency_shift(interaction,
                         grid_points,
@@ -149,7 +149,7 @@ class FrequencyShift(object):
             self._run_py_with_band_indices()
     
     def _run_c_with_band_indices(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.frequency_shift_at_bands(self._frequency_shifts,
                                          self._pp_strength,
                                          self._triplets_at_q,

phono3py/phonon3/gruneisen.py

@@ -2,7 +2,7 @@ import sys
 import numpy as np
 from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC, get_smallest_vectors
 from phonopy.structure.cells import get_supercell
-from anharmonic.file_IO import write_fc3_dat, write_fc2_dat
+from phono3py.file_IO import write_fc3_dat, write_fc2_dat
 from phonopy.units import VaspToTHz
 from phonopy.structure.grid_points import get_qpoints
 

phono3py/phonon3/imag_self_energy.py

@@ -1,11 +1,11 @@
 import numpy as np
 from phonopy.units import VaspToTHz, Hbar, EV, Angstrom, THz, AMU
 from phonopy.phonon.degeneracy import degenerate_sets
-from anharmonic.phonon3.triplets import (get_triplets_integration_weights,
-                                         gaussian, occupation)
-from anharmonic.file_IO import (write_gamma_detail_to_hdf5,
-                                write_linewidth_at_grid_point,
-                                write_imag_self_energy_at_grid_point)
+from phono3py.phonon3.triplets import (get_triplets_integration_weights,
+                                       gaussian, occupation)
+from phono3py.file_IO import (write_gamma_detail_to_hdf5,
+                              write_linewidth_at_grid_point,
+                              write_imag_self_energy_at_grid_point)
 
 def get_imag_self_energy(interaction,
                          grid_points,
@@ -494,7 +494,7 @@ class ImagSelfEnergy(object):
                 self._run_py_with_frequency_points()
 
     def _run_c_with_band_indices(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.imag_self_energy_at_bands(self._imag_self_energy,
                                           self._pp_strength,
                                           self._triplets_at_q,
@@ -507,7 +507,7 @@ class ImagSelfEnergy(object):
                                           self._cutoff_frequency)
 
     def _run_c_with_band_indices_with_g(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
 
         if self._g_zero is None:
             _g_zero = np.zeros(self._pp_strength.shape,
@@ -527,7 +527,7 @@ class ImagSelfEnergy(object):
                                         self._cutoff_frequency)
 
     def _run_c_detailed_with_band_indices_with_g(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         phono3c.detailed_imag_self_energy_with_g(
             self._detailed_imag_self_energy,
             self._pp_strength,
@@ -539,7 +539,7 @@ class ImagSelfEnergy(object):
             self._cutoff_frequency)
 
     def _run_c_with_frequency_points(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         ise_at_f = np.zeros(self._imag_self_energy.shape[1], dtype='double')
         for i, fpoint in enumerate(self._frequency_points):
             phono3c.imag_self_energy(ise_at_f,
@@ -555,7 +555,7 @@ class ImagSelfEnergy(object):
             self._imag_self_energy[i] = ise_at_f
 
     def _run_c_with_frequency_points_with_g(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         num_band0 = self._pp_strength.shape[1]
         g_shape = list(self._g.shape)
         g_shape[2] = num_band0
@@ -579,7 +579,7 @@ class ImagSelfEnergy(object):
             self._imag_self_energy[i] = ise_at_f
 
     def _run_c_detailed_with_frequency_points_with_g(self):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         g = np.zeros((2,) + self._pp_strength.shape, dtype='double')
         detailed_ise_at_f = np.zeros(self._detailed_imag_self_energy.shape[1:5],
                                      dtype='double')

phono3py/phonon3/interaction.py

@@ -2,12 +2,12 @@ import numpy as np
 from phonopy.harmonic.dynamical_matrix import (get_smallest_vectors,
                                                get_dynamical_matrix)
 from phonopy.units import VaspToTHz, Hbar, EV, Angstrom, THz, AMU, PlanckConstant
-from anharmonic.phonon.solver import set_phonon_c, set_phonon_py
-from anharmonic.phonon3.real_to_reciprocal import RealToReciprocal
-from anharmonic.phonon3.reciprocal_to_normal import ReciprocalToNormal
-from anharmonic.phonon3.triplets import (get_triplets_at_q,
-                                         get_nosym_triplets_at_q,
-                                         get_bz_grid_address)
+from phono3py.phonon.solver import set_phonon_c, set_phonon_py
+from phono3py.phonon3.real_to_reciprocal import RealToReciprocal
+from phono3py.phonon3.reciprocal_to_normal import ReciprocalToNormal
+from phono3py.phonon3.triplets import (get_triplets_at_q,
+                                       get_nosym_triplets_at_q,
+                                       get_bz_grid_address)
 
 class Interaction(object):
     def __init__(self,
@@ -240,7 +240,7 @@ class Interaction(object):
         return np.dot(w, v_sum) / num_band ** 2
             
     def _run_c(self, g_zero=None):
-        import anharmonic._phono3py as phono3c
+        import phono3py._phono3py as phono3c
         
         num_band = self._primitive.get_number_of_atoms() * 3
         svecs, multiplicity = get_smallest_vectors(self._supercell,

phono3py/phonon3/joint_dos.py

@@ -2,13 +2,13 @@ import sys
 import numpy as np
 from phonopy.structure.symmetry import Symmetry
 from phonopy.units import VaspToTHz
-from anharmonic.phonon3.triplets import (get_triplets_at_q,
-                                         get_nosym_triplets_at_q,
-                                         get_tetrahedra_vertices,
-                                         get_triplets_integration_weights,
-                                         occupation)
-from anharmonic.phonon3.interaction import set_phonon_c
-from anharmonic.phonon3.imag_self_energy import get_frequency_points
+from phono3py.phonon3.triplets import (get_triplets_at_q,
+                                       get_nosym_triplets_at_q,
+                                       get_tetrahedra_vertices,
+                                       get_triplets_integration_weights,
+                                       occupation)
+from phono3py.phonon3.interaction import set_phonon_c
+from phono3py.phonon3.imag_self_energy import get_frequency_points
 from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix
 from phonopy.structure.tetrahedron_method import TetrahedronMethod
 
@@ -74,7 +74,7 @@ class JointDos(object):
 
     def run(self):
         try:
-            import anharmonic._phono3py as phono3c
+            import phono3py._phono3py as phono3c
             self._run_c()
         except ImportError:
             print("Joint density of states in python is not implemented.")

phono3py/phonon3/triplets.py

@@ -306,7 +306,7 @@ def get_triplets_integration_weights(interaction,
 
     if sigma:
         if lang == 'C':
-            import anharmonic._phono3py as phono3c
+            import phono3py._phono3py as phono3c
             phono3c.triplets_integration_weights_with_sigma(
                 g,
                 frequency_points,
@@ -364,7 +364,7 @@ def _get_triplets_reciprocal_mesh_at_q(fixed_grid_number,
                                        mesh,
                                        rotations,
                                        is_time_reversal=True):
-    import anharmonic._phono3py as phono3c
+    import phono3py._phono3py as phono3c
 
     map_triplets = np.zeros(np.prod(mesh), dtype='intc')
     map_q = np.zeros(np.prod(mesh), dtype='intc')
@@ -388,7 +388,7 @@ def _get_BZ_triplets_at_q(grid_point,
                           mesh):
     """grid_address is overwritten."""
 
-    import anharmonic._phono3py as phono3c
+    import phono3py._phono3py as phono3c
 
     weights = np.zeros_like(map_triplets)
     for g in map_triplets:
@@ -409,7 +409,7 @@ def _set_triplets_integration_weights_c(g,
                                         interaction,
                                         frequency_points,
                                         neighboring_phonons=True):
-    import anharmonic._phono3py as phono3c
+    import phono3py._phono3py as phono3c
 
     reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
     mesh = interaction.get_mesh_numbers()

scripts/gaccum

@@ -5,7 +5,7 @@ import numpy as np
 from phonopy.cui.settings import fracval
 from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh
 from phonopy.phonon.dos import NormalDistribution
-from anharmonic.phonon3.triplets import get_ir_grid_points
+from phono3py.phonon3.triplets import get_ir_grid_points
 
 epsilon = 1.0e-8
 

scripts/kaccum

@@ -3,7 +3,8 @@
 import numpy as np
 from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh
 from phonopy.harmonic.force_constants import similarity_transformation
-from anharmonic.phonon3.triplets import get_ir_grid_points, get_grid_points_by_rotations
+from phono3py.phonon3.triplets import (get_ir_grid_points,
+                                       get_grid_points_by_rotations)
 
 epsilon = 1.0e-8
 

scripts/phono3py

@@ -38,25 +38,25 @@ import sys
 import numpy as np
 from phonopy.interface.vasp import read_vasp
 from phonopy.file_IO import parse_BORN, write_FORCE_SETS, parse_FORCE_SETS
-from anharmonic.file_IO import read_phonon_from_hdf5
+from phono3py.file_IO import read_phonon_from_hdf5
 from phonopy.units import VaspToTHz, PwscfToTHz, Bohr, Rydberg, Hartree
 from phonopy.version import __version__
 from phonopy.interface import read_crystal_structure
-from anharmonic.file_IO import (parse_disp_fc2_yaml, parse_disp_fc3_yaml,
-                                parse_FORCES_FC2, parse_FORCES_FC3,
-                                write_FORCES_FC2, write_FORCES_FC3)
-from anharmonic.cui.settings import Phono3pyConfParser
-from anharmonic.phonon3 import (Phono3py, Phono3pyJointDos, Phono3pyIsotope)
-from anharmonic.phonon3.gruneisen import get_gruneisen_parameters
-from anharmonic.cui.phono3py_argparse import get_parser
-from anharmonic.cui.show_log import (print_phono3py, print_version, print_end,
-                                     print_error, print_error_message,
-                                     show_phono3py_settings,
-                                     show_phono3py_cells, file_exists)
-from anharmonic.cui.triplets_info import write_grid_points, show_num_triplets
-from anharmonic.cui.translate_settings import get_phono3py_configurations
-from anharmonic.cui.create_supercells import create_phono3py_supercells
-from anharmonic.cui.create_force_constants import create_phono3py_force_constants
+from phono3py.file_IO import (parse_disp_fc2_yaml, parse_disp_fc3_yaml,
+                              parse_FORCES_FC2, parse_FORCES_FC3,
+                              write_FORCES_FC2, write_FORCES_FC3)
+from phono3py.cui.settings import Phono3pyConfParser
+from phono3py.phonon3 import (Phono3py, Phono3pyJointDos, Phono3pyIsotope)
+from phono3py.phonon3.gruneisen import get_gruneisen_parameters
+from phono3py.cui.phono3py_argparse import get_parser
+from phono3py.cui.show_log import (print_phono3py, print_version, print_end,
+                                   print_error, print_error_message,
+                                   show_phono3py_settings,
+                                   show_phono3py_cells, file_exists)
+from phono3py.cui.triplets_info import write_grid_points, show_num_triplets
+from phono3py.cui.translate_settings import get_phono3py_configurations
+from phono3py.cui.create_supercells import create_phono3py_supercells
+from phono3py.cui.create_force_constants import create_phono3py_force_constants
 
 phono3py_version = __version__
 

setup.py

@@ -100,18 +100,18 @@ if platform.system() == 'Darwin':
 
 extra_link_args += extra_link_args_lapacke
 extension_phono3py = Extension(
-    'anharmonic._phono3py',
+    'phono3py._phono3py',
     include_dirs=include_dirs,
     extra_compile_args=extra_compile_args,
     extra_link_args=extra_link_args,
     define_macros=define_macros,
     sources=sources)
 
-packages_phono3py = ['anharmonic',
-                     'anharmonic.cui',
-                     'anharmonic.other',
-                     'anharmonic.phonon',
-                     'anharmonic.phonon3']
+packages_phono3py = ['phono3py',
+                     'phono3py.cui',
+                     'phono3py.other',
+                     'phono3py.phonon',
+                     'phono3py.phonon3']
 scripts_phono3py = ['scripts/phono3py',
                     'scripts/kaccum',
                     'scripts/gaccum']
@@ -127,7 +127,7 @@ sources_lapackepy = ['c/_lapackepy.c',
                      'c/harmonic/phonoc_utils.c',
                      'c/harmonic/lapack_wrapper.c']
 extension_lapackepy = Extension(
-    'anharmonic._lapackepy',
+    'phono3py._lapackepy',
     extra_compile_args=extra_compile_args,
     extra_link_args=extra_link_args,
     include_dirs=include_dirs,
@@ -135,7 +135,7 @@ extension_lapackepy = Extension(
 
 if __name__ == '__main__':
     version_nums = [None, None, None]
-    with open("anharmonic/version.py") as w:
+    with open("phono3py/version.py") as w:
         for line in w:
             if "__version__" in line:
                 for i, num in enumerate(line.split()[2].strip('\"').split('.')):

test/phono3py/phonon3/test_triplets.py

@@ -2,8 +2,8 @@ import unittest
 import numpy as np
 
 from phonopy.interface.phonopy_yaml import get_unitcell_from_phonopy_yaml
-from anharmonic.phonon3.triplets import (get_grid_point_from_address,
-                                         get_grid_point_from_address_py)
+from phono3py.phonon3.triplets import (get_grid_point_from_address,
+                                       get_grid_point_from_address_py)
 
 class TestTriplets(unittest.TestCase):