Follow the change of fc interface in phonopy

phono3py/api_phono3py.py

@@ -1544,7 +1544,6 @@ class Phono3py:
             fc_calculator_options=fc_calculator_options,
             atom_list=p2s_map,
             symmetry=self._phonon_supercell_symmetry,
-            symprec=self._symprec,
             log_level=self._log_level,
         )
 

phono3py/conductivity/__init__.py

@@ -1 +0,0 @@
-"""Thermal conductivity related modules."""

phono3py/cui/__init__.py

@@ -1 +0,0 @@
-"""Command user interface related routines."""

phono3py/interface/__init__.py

@@ -1 +0,0 @@
-"""Interfaces to routines and data structures."""

phono3py/interface/alm.py

@@ -1,59 +0,0 @@
-"""ALM interface for force constants calculation."""
-
-# Copyright (C) 2016 Atsushi Togo
-# All rights reserved.
-#
-# This file is part of phono3py.
-#
-# Redistribution and use in source and binary forms, with or without
-# modification, are permitted provided that the following conditions
-# are met:
-#
-# * Redistributions of source code must retain the above copyright
-#   notice, this list of conditions and the following disclaimer.
-#
-# * Redistributions in binary form must reproduce the above copyright
-#   notice, this list of conditions and the following disclaimer in
-#   the documentation and/or other materials provided with the
-#   distribution.
-#
-# * Neither the name of the phonopy project nor the names of its
-#   contributors may be used to endorse or promote products derived
-#   from this software without specific prior written permission.
-#
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
-# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
-# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
-# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
-# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
-# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
-# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
-# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
-# POSSIBILITY OF SUCH DAMAGE.
-
-from phonopy.interface.alm import run_alm
-
-
-def get_fc3(
-    supercell,
-    primitive,
-    displacements,
-    forces,
-    options=None,
-    is_compact_fc=False,
-    log_level=0,
-):
-    """Calculate fc3 using ALM."""
-    return run_alm(
-        supercell,
-        primitive,
-        displacements,
-        forces,
-        2,
-        is_compact_fc=is_compact_fc,
-        options=options,
-        log_level=log_level,
-    )

phono3py/interface/fc_calculator.py

@@ -55,13 +55,7 @@ def get_fc3(
     symmetry: Optional[Symmetry] = None,
     log_level: int = 0,
 ):
-    """Supercell 2nd order force constants (fc2) are calculated.
-
-    The expected shape of supercell fc3 to be returned is
-        (len(atom_list), num_atoms, num_atom, 3, 3, 3),
-    where atom_list is either all atoms in primitive cell or supercell,
-    which is chosen by is_compact_fc=True for primitive cell and False for
-    supercell.
+    """Calculate 2upercell 2nd and 3rd order force constants.
 
     Parameters
     ----------
@@ -86,31 +80,28 @@ def get_fc3(
 
     Returns
     -------
-    fc3 : ndarray
-        3rd order force constants.
-        shape=(len(atom_list), num_atoms, num_atoms, 3, 3, 3)
-        dtype='double', order='C'.
-        Here atom_list is either all atoms in primitive cell or supercell,
-        which is chosen by is_compact_fc=True for primitive cell and False
-        for supercell.
+    (fc2, fc3) : tuple[ndarray]
+        2nd and 3rd order force constants.
 
     """
     if fc_calculator == "alm":
-        from phono3py.interface.alm import get_fc3 as get_fc3_alm
+        from phonopy.interface.alm import run_alm
 
-        return get_fc3_alm(
+        fc = run_alm(
             supercell,
             primitive,
             displacements,
             forces,
+            2,
             options=fc_calculator_options,
             is_compact_fc=is_compact_fc,
             log_level=log_level,
         )
+        return fc[2], fc[3]
     elif fc_calculator == "symfc":
         from phonopy.interface.symfc import run_symfc
 
-        return run_symfc(
+        fc = run_symfc(
             supercell,
             primitive,
             displacements,
@@ -121,6 +112,7 @@ def get_fc3(
             options=fc_calculator_options,
             log_level=log_level,
         )
+        return fc[2], fc[3]
     else:
         msg = "Force constants calculator of %s was not found ." % fc_calculator
         raise RuntimeError(msg)

phono3py/other/__init__.py

@@ -1 +0,0 @@
-"""Routines for various scatterings."""

phono3py/phonon/__init__.py

@@ -1 +0,0 @@
-"""Routines for harmonic phonon related properties."""

phono3py/phonon3/__init__.py

@@ -1 +0,0 @@
-"""Ph-ph interaction related routines."""

phono3py/sscha/__init__.py

@@ -1 +0,0 @@
-"""Routines for SSCHA."""

test/conductivity/__init__.py

@@ -1 +0,0 @@
-"""Tests for conductivity routines."""

test/other/__init__.py

@@ -1 +0,0 @@
-"""Tests for various scatterings."""

test/phonon/__init__.py

@@ -1 +0,0 @@
-"""Tests for harmonic phonon level properties."""

test/phonon3/__init__.py

@@ -1 +0,0 @@
-"""Tests for ph-ph interaction routines."""

test/sscha/__init__.py

@@ -1 +0,0 @@
-"""Tests for SSCHA."""