Set version 3.14.1

This commit is contained in:
Atsushi Togo 2025-03-01 16:49:15 +09:00
parent 5bcb753357
commit 8dac418ffc
5 changed files with 15 additions and 5 deletions

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@ -2,6 +2,10 @@
# Change Log
## Mar-1-2025: Version 3.14.1
- Release to follow the change of phonopy
## Feb-7-2025: Version 3.14.0
- Release to follow the change of phonopy

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@ -60,7 +60,7 @@ copyright = "2015, Atsushi Togo"
# The short X.Y version.
version = "3.14"
# The full version, including alpha/beta/rc tags.
release = "3.14.0"
release = "3.14.1"
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.

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@ -40,13 +40,13 @@ import sys
import numpy as np
from phonopy.harmonic.force_constants import (
distribute_force_constants,
get_fc2,
get_nsym_list_and_s2pp,
get_positions_sent_by_rot_inv,
get_rotated_displacement,
similarity_transformation,
solve_force_constants,
)
from phonopy.interface.fc_calculator import get_fc2
from phonopy.structure.atoms import PhonopyAtoms
from phonopy.structure.cells import Primitive, compute_all_sg_permutations
from phonopy.structure.symmetry import Symmetry
@ -84,7 +84,13 @@ def get_fc3(
"""
# fc2 has to be full matrix to compute delta-fc2
# p2s_map elements are extracted if is_compact_fc=True at the last part.
fc2 = get_fc2(supercell, symmetry, disp_dataset)
fc2 = get_fc2(
supercell,
disp_dataset,
primitive=primitive,
is_compact_fc=False,
symmetry=symmetry,
)
fc3 = _get_fc3_least_atoms(
supercell,
primitive,

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@ -34,4 +34,4 @@
# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
# POSSIBILITY OF SUCH DAMAGE.
__version__ = "3.14.0"
__version__ = "3.14.1"

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@ -16,7 +16,7 @@ dependencies = [
"matplotlib",
"h5py",
"spglib",
"phonopy>=2.37,<2.38",
"phonopy>=2.37.1,<2.38",
]
license = { file = "LICENSE" }