mirror of https://github.com/phonopy/phonopy.git
Gruneisen fix to follow recent changes of phonopy python interface
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@ -395,6 +395,9 @@ class Phonopy:
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self._primitive,
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self._symprec)
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def set_dynamical_matrix(self):
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self._set_dynamical_matrix()
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def get_dynamical_matrix_at_q(self, q):
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self._set_dynamical_matrix()
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self._dynamical_matrix.set_dynamical_matrix(q)
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@ -32,4 +32,4 @@
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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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phonopy_version = "1.8.3"
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phonopy_version = "1.8.3.1"
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@ -54,18 +54,17 @@ def get_phonon(cell_filename,
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primitive_axis=np.eye(3),
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born_filename=None):
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cell = read_vasp(cell_filename)
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phonon = Phonopy(cell, dim, is_auto_displacements=False)
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phonon.set_force_sets(parse_FORCE_SETS(filename=force_sets_filename))
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if born_filename is None:
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is_nac = False
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else:
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is_nac = True
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phonon.set_post_process(primitive_axis)
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phonon = Phonopy(cell,
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dim,
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primitive_matrix=primitive_axis,
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is_auto_displacements=False)
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force_sets = parse_FORCE_SETS(filename=force_sets_filename)
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phonon.set_displacement_dataset(force_sets)
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phonon.produce_force_constants()
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if born_filename:
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phonon.set_nac_params(parse_BORN(phonon.get_primitive(),
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filename=born_filename))
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nac_params = parse_BORN(phonon.get_primitive(), filename=born_filename)
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phonon.set_nac_params(nac_params)
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phonon.set_dynamical_matrix()
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return phonon
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def get_phonon_from_force_constants(cell_filename,
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@ -74,17 +73,16 @@ def get_phonon_from_force_constants(cell_filename,
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primitive_axis=np.eye(3),
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born_filename=None):
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cell = read_vasp(cell_filename)
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phonon = Phonopy(cell, dim, is_auto_displacements=False)
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phonon = Phonopy(cell,
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dim,
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primitive_matrix=np.eye(3),
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is_auto_displacements=False)
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force_constants = parse_FORCE_CONSTANTS(force_constants_filename)
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is_nac = False
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phonon.set_force_constants(force_constants)
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if born_filename:
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is_nac = True
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phonon.set_post_process(primitive_axis,
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force_constants=force_constants,
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is_nac=is_nac)
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if born_filename:
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phonon.set_nac_params(parse_BORN(phonon.get_primitive(),
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filename=born_filename))
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nac_params = parse_BORN(phonon.get_primitive(), filename=born_filename)
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phonon.set_nac_params(nac_params)
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phonon.set_dynamical_matrix()
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return phonon
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from optparse import OptionParser
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12
setup.py
12
setup.py
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@ -1,11 +1,13 @@
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from distutils.core import setup, Extension
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#from setuptools import setup, Extension
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import numpy
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include_dirs_numpy = [numpy.get_include()]
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extension = Extension('phonopy._phonopy',
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extra_compile_args=['-fopenmp'],
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extra_link_args=['-lgomp'],
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# extra_compile_args=['-fopenmp'],
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# extra_link_args=['-lgomp'],
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include_dirs=['c/harmonic_h'] + include_dirs_numpy,
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sources=['c/_phonopy.c',
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'c/harmonic/dynmat.c'])
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@ -13,8 +15,8 @@ extension = Extension('phonopy._phonopy',
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extension_spglib = Extension(
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'phonopy._spglib',
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include_dirs=['c/spglib_h'] + include_dirs_numpy,
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extra_compile_args=['-fopenmp'],
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extra_link_args=['-lgomp'],
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# extra_compile_args=['-fopenmp'],
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# extra_link_args=['-lgomp'],
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sources=['c/_spglib.c',
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'c/spglib/cell.c',
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'c/spglib/debug.c',
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@ -36,7 +38,7 @@ extension_spglib = Extension(
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setup(name='phonopy',
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version='1.8.3',
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version='1.8.3.1',
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description='This is the phonopy module.',
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author='Atsushi Togo',
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author_email='atz.togo@gmail.com',
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