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Merged
pierre-24 merged 1 commit into from
May 19, 2025
Merged

Change unit import #5

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2 changes: 1 addition & 1 deletion .github/workflows/tests.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ jobs:
strategy:
fail-fast: false
matrix:
python-version: ['3.10', '3.11', '3.12']
python-version: ['3.10', '3.11', '3.12', '3.13']

steps:
- uses: actions/checkout@v2
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9 changes: 7 additions & 2 deletions phonopy_vibspec/phonons_analyzer.py
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Expand Up @@ -9,7 +9,10 @@
from typing import Optional, List, Tuple, Union

from phonopy_vibspec import logger, GetListWithinBounds
from phonopy.units import VaspToCm
try:
from phonopy.units import VaspToCm # noqa
except ImportError:
from phonopy.physical_units import get_physical_units

from phonopy_vibspec.spectra import RamanSpectrum, InfraredSpectrum
from phonopy_vibspec.vesta import VestaVector, make_vesta_file
Expand All @@ -21,6 +24,7 @@

HUGE_MASS = 10000 # AMU

physical_units = get_physical_units()

l_logger = logger.getChild(__name__)

Expand Down Expand Up @@ -65,7 +69,8 @@ def __init__(

self.N = self.structure.get_number_of_atoms()
l_logger.info('Analyze {} modes (including acoustic)'.format(3 * self.N))
self.frequencies = numpy.sqrt(numpy.abs(eigv.real)) * numpy.sign(eigv.real) * VaspToCm # in [cm⁻¹]
self.frequencies = numpy.sqrt(numpy.abs(eigv.real)) * numpy.sign(eigv.real)
self.frequencies *= physical_units.DefaultToTHz * physical_units.THzToCm # in [cm⁻¹]

if self.frequencies[0] < -30:
l_logger.warn('The first frequency is very small: {:.3f} cm⁻¹'.format(self.frequencies[0]))
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