From be0d2a55edca84907a8fd8664fe65efe36f8e9d0 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Mon, 25 Dec 2023 22:22:11 +0900 Subject: [PATCH 1/2] Release v2.9 --- doc/changelog.md | 11 +++++++++++ doc/conf.py | 4 ++-- phono3py/cui/phono3py_argparse.py | 16 ++++++++-------- phono3py/cui/settings.py | 2 +- phono3py/version.py | 2 +- 5 files changed, 23 insertions(+), 12 deletions(-) diff --git a/doc/changelog.md b/doc/changelog.md index ffb7bb19..a420af81 100644 --- a/doc/changelog.md +++ b/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 + 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 diff --git a/doc/conf.py b/doc/conf.py index 7a8b18dc..dc3fd20e 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -57,9 +57,9 @@ # 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. diff --git a/phono3py/cui/phono3py_argparse.py b/phono3py/cui/phono3py_argparse.py index e93e3ccf..0c24ba78 100644 --- a/phono3py/cui/phono3py_argparse.py +++ b/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( - "--emulate-v2", - dest="emulate_v2", - action="store_true", - default=False, - help="Emulate v1.x grid system and shortest vectors.", - ) + # parser.add_argument( + # "--emulate-v2", + # dest="emulate_v2", + # action="store_true", + # default=False, + # 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, diff --git a/phono3py/cui/settings.py b/phono3py/cui/settings.py index ea9c525e..960fb524 100644 --- a/phono3py/cui/settings.py +++ b/phono3py/cui/settings.py @@ -832,7 +832,7 @@ def _set_settings(self): 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"]) diff --git a/phono3py/version.py b/phono3py/version.py index d34b5e97..132032a0 100644 --- a/phono3py/version.py +++ b/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" From 95d126fbceb4008424dd94823bfb0b6c6167e11d Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Mon, 25 Dec 2023 22:24:47 +0900 Subject: [PATCH 2/2] Update changelog for v2.9 release --- doc/changelog.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/changelog.md b/doc/changelog.md index a420af81..a80aac21 100644 --- a/doc/changelog.md +++ b/doc/changelog.md @@ -10,7 +10,7 @@ l''\kappa'') \cdots$ in Eq.(41) of 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 + for better treatment of lattice sum in supercell although this requires more computational demand. In phono3py-v3, `--v2` option will be prepared. ## Dec-4-2023: Version 2.8.0