mirror of https://github.com/phonopy/phono3py.git
Set version 3.14.1
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@ -2,6 +2,10 @@
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# Change Log
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## Mar-1-2025: Version 3.14.1
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- Release to follow the change of phonopy
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## Feb-7-2025: Version 3.14.0
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- Release to follow the change of phonopy
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@ -60,7 +60,7 @@ copyright = "2015, Atsushi Togo"
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# The short X.Y version.
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version = "3.14"
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# The full version, including alpha/beta/rc tags.
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release = "3.14.0"
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release = "3.14.1"
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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@ -40,13 +40,13 @@ import sys
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import numpy as np
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from phonopy.harmonic.force_constants import (
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distribute_force_constants,
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get_fc2,
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get_nsym_list_and_s2pp,
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get_positions_sent_by_rot_inv,
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get_rotated_displacement,
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similarity_transformation,
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solve_force_constants,
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)
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from phonopy.interface.fc_calculator import get_fc2
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from phonopy.structure.atoms import PhonopyAtoms
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from phonopy.structure.cells import Primitive, compute_all_sg_permutations
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from phonopy.structure.symmetry import Symmetry
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@ -84,7 +84,13 @@ def get_fc3(
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"""
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# fc2 has to be full matrix to compute delta-fc2
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# p2s_map elements are extracted if is_compact_fc=True at the last part.
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fc2 = get_fc2(supercell, symmetry, disp_dataset)
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fc2 = get_fc2(
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supercell,
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disp_dataset,
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primitive=primitive,
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is_compact_fc=False,
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symmetry=symmetry,
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)
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fc3 = _get_fc3_least_atoms(
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supercell,
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primitive,
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@ -34,4 +34,4 @@
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# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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# POSSIBILITY OF SUCH DAMAGE.
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__version__ = "3.14.0"
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__version__ = "3.14.1"
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@ -16,7 +16,7 @@ dependencies = [
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"matplotlib",
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"h5py",
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"spglib",
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"phonopy>=2.37,<2.38",
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"phonopy>=2.37.1,<2.38",
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]
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license = { file = "LICENSE" }
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