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Fix bug in finding equivalent atoms tantatively.

This commit is contained in:
Atsushi Togo 2014-06-30 22:13:23 +09:00
parent c207b03a39
commit f8305a116e
3 changed files with 5 additions and 3 deletions
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4
phonopy/structure/symmetry.py
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@ -152,7 +152,9 @@ class Symmetry:
self._international_table = "%s (%d)" % (self._dataset['international'],
self._dataset['number'])
self._wyckoff_letters = self._dataset['wyckoffs']
self._map_atoms = self._dataset['equivalent_atoms']
# self._map_atoms = self._dataset['equivalent_atoms']
self._set_map_atoms()
def _set_symmetry_operations(self):
self._symmetry_operations = spg.get_symmetry(self._cell,

2
phonopy/version.py
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@ -32,4 +32,4 @@
# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
# POSSIBILITY OF SUCH DAMAGE.
phonopy_version = "1.8.4.2-rc2"
phonopy_version = "1.8.4.2-rc3"

2
setup.py
View File

@ -37,7 +37,7 @@ extension_spglib = Extension(
setup(name='phonopy',
version='1.8.4.2-rc2',
version='1.8.4.2-rc3',
description='This is the phonopy module.',
author='Atsushi Togo',
author_email='atz.togo@gmail.com',