Release v2.9

doc/changelog.md

@@ -2,6 +2,17 @@
 
 # Change Log
 
+## Dec-25-2023: Version 2.9.0
+
+- Pre-release of version 3.0.
+- `--v3` option enables phono3py version 3 behaviour. In phono3py-v3, it is
+  planned to replace $\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa',
+  l''\kappa'') \cdots$ in Eq.(41) of
+  <https://journals.jps.jp/doi/10.7566/JPSJ.92.012001> by
+  $[\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa', l''\kappa'') \cdots + \sum_{ll''}\Phi_{\alpha\beta\gamma}(l\kappa, 0\kappa', l''\kappa'') \cdots + \sum_{ll'}\Phi_{\alpha\beta\gamma}(l\kappa, l'\kappa', 0\kappa'') \cdots] / 3$
+  for better handing of crystal symmetry although this requires more
+  computational demand. In phono3py-v3, `--v2` option will be prepared.
+
 ## Dec-4-2023: Version 2.8.0
 
 - Maintenance release

doc/conf.py

@@ -57,9 +57,9 @@ copyright = "2015, Atsushi Togo"
 # built documents.
 #
 # The short X.Y version.
-version = "2.8"
+version = "2.9"
 # The full version, including alpha/beta/rc tags.
-release = "2.8.0"
+release = "2.9.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

phono3py/cui/phono3py_argparse.py

@@ -251,13 +251,13 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
             default=None,
             help="Supercell dimension for extra fc2",
         )
-    parser.add_argument(
+    # parser.add_argument(
-        "--emulate-v2",
+    #     "--emulate-v2",
-        dest="emulate_v2",
+    #     dest="emulate_v2",
-        action="store_true",
+    #     action="store_true",
-        default=False,
+    #     default=False,
-        help="Emulate v1.x grid system and shortest vectors.",
+    #     help="Emulate v2.x behaviour.",
-    )
+    # )
     parser.add_argument(
         "--factor",
         dest="frequency_conversion_factor",
@@ -281,7 +281,7 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
             help="Read third order force constants",
         )
     parser.add_argument(
-        "--fc3-r0-average",
+        "--v3",
         dest="is_fc3_r0_average",
         action="store_true",
         default=False,

phono3py/cui/settings.py

@@ -832,7 +832,7 @@ class Phono3pyConfParser(ConfParser):
         if "cutoff_pair_distance" in params:
             self._settings.set_cutoff_pair_distance(params["cutoff_pair_distance"])
 
-        # Emulate v1.x grid system and shortest vectors.
+        # Emulate v2.x behaviour
         if "emulate_v2" in params:
             self._settings.set_emulate_v2(params["emulate_v2"])
 

phono3py/version.py

@@ -33,4 +33,4 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-__version__ = "2.8.0"
+__version__ = "2.9.0"