Merge branch 'develop' into publish-gh-pages

phonopy · Dec 13, 2024 · a63621f · a63621f
2 parents c7780df + a8bb6c8
commit a63621f
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diff --git a/.github/workflows/phono3py-pytest-conda-nolapacke.yml b/.github/workflows/phono3py-pytest-conda-nolapacke.yml
@@ -25,6 +25,13 @@ jobs:
         conda activate test
         conda install --yes python=${{ matrix.python-version }}
         conda install --yes matplotlib-base pyyaml h5py scipy pytest spglib cmake c-compiler cxx-compiler
+    - name: Install symfc develop branch
+      run: |
+        conda activate test
+        git clone --depth 1 https://github.com/symfc/symfc.git
+        cd symfc
+        pip install -e . -vvv
+        cd ..
     - name: Install phonopy develop branch
       run: |
         conda activate test

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -11,7 +11,7 @@ repos:
     exclude: ^example/AlN-LDA/
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.8.1
+  rev: v0.8.2
   hooks:
   - id: ruff
     args: [ "--fix", "--show-fixes" ]

diff --git a/doc/changelog.md b/doc/changelog.md
@@ -2,6 +2,10 @@
 
 # Change Log
 
+## Dec-6-2024: Version 3.10.0
+
+- Update to follow the change of phonopy's internal functions
+
 ## Dec-6-2024: Version 3.9.0
 
 - Update to follow the change of phonopy's internal functions

diff --git a/doc/conf.py b/doc/conf.py
@@ -58,9 +58,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = "3.9"
+version = "3.10"
 # The full version, including alpha/beta/rc tags.
-release = "3.9.0"
+release = "3.10.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py
@@ -1531,20 +1531,14 @@ def produce_fc2(
         if not forces_in_dataset(disp_dataset):
             raise RuntimeError("Forces are not set in the dataset.")
 
-        if is_compact_fc:
-            p2s_map = self._phonon_primitive.p2s_map
-        else:
-            p2s_map = None
-
         self._fc2 = get_fc2(
             self._phonon_supercell,
-            self._phonon_primitive,
             disp_dataset,
+            primitive=self._phonon_primitive,
             fc_calculator=fc_calculator,
             fc_calculator_options=fc_calculator_options,
-            atom_list=p2s_map,
+            is_compact_fc=is_compact_fc,
             symmetry=self._phonon_supercell_symmetry,
-            symprec=self._symprec,
             log_level=self._log_level,
         )
 

diff --git a/phono3py/conductivity/__init__.py b/phono3py/conductivity/__init__.py
diff --git a/phono3py/cui/__init__.py b/phono3py/cui/__init__.py
diff --git a/phono3py/interface/__init__.py b/phono3py/interface/__init__.py
diff --git a/phono3py/interface/alm.py b/phono3py/interface/alm.py
diff --git a/phono3py/interface/fc_calculator.py b/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)

diff --git a/phono3py/other/__init__.py b/phono3py/other/__init__.py
diff --git a/phono3py/phonon/__init__.py b/phono3py/phonon/__init__.py
diff --git a/phono3py/phonon3/__init__.py b/phono3py/phonon3/__init__.py
diff --git a/phono3py/sscha/__init__.py b/phono3py/sscha/__init__.py
diff --git a/phono3py/version.py b/phono3py/version.py
@@ -34,4 +34,4 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-__version__ = "3.9.0"
+__version__ = "3.10.0"
diff --git a/pyproject.toml b/pyproject.toml
@@ -16,7 +16,7 @@ dependencies = [
     "matplotlib",
     "h5py",
     "spglib",
-    "phonopy>=2.32,<2.33",
+    "phonopy>=2.33,<2.34",
 ]
 license = { file = "LICENSE" }
 

diff --git a/test/conductivity/__init__.py b/test/conductivity/__init__.py
diff --git a/test/other/__init__.py b/test/other/__init__.py
diff --git a/test/phonon/__init__.py b/test/phonon/__init__.py
diff --git a/test/phonon3/__init__.py b/test/phonon3/__init__.py
diff --git a/test/sscha/__init__.py b/test/sscha/__init__.py