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Fixing (again) the docstrings in StructureData.get_pymatgen, for Sphinx
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Nicolas Mounet committed Mar 15, 2018
1 parent f6b54a8 commit cb8f98e
Showing 1 changed file with 24 additions and 12 deletions.
36 changes: 24 additions & 12 deletions aiida/orm/data/structure.py
Original file line number Diff line number Diff line change
Expand Up @@ -1181,10 +1181,14 @@ def get_pymatgen(self,**kwargs):
Get pymatgen object. Returns Structure for structures with
periodic boundary conditions (in three dimensions) and Molecule
otherwise.
:param add_spin: True to add the spins to the pymatgen structure according to the rule:
if the kind name ends with 1 -> spin=+1
if the kind name ends with 2 -> spin=-1
Default is False (no spin added).
:param add_spin: True to add the spins to the pymatgen structure.
Default is False (no spin added).
.. note:: The spins are set according to the following rule:
* if the kind name ends with 1 -> spin=+1
* if the kind name ends with 2 -> spin=-1
.. note:: Requires the pymatgen module (version >= 3.0.13, usage
of earlier versions may cause errors).
Expand All @@ -1194,10 +1198,14 @@ def get_pymatgen(self,**kwargs):
def get_pymatgen_structure(self,**kwargs):
"""
Get the pymatgen Structure object.
:param add_spin: True to add the spins to the pymatgen structure according to the rule:
if the kind name ends with 1 -> spin=+1
if the kind name ends with 2 -> spin=-1
Default is False (no spin added).
:param add_spin: True to add the spins to the pymatgen structure.
Default is False (no spin added).
.. note:: The spins are set according to the following rule:
* if the kind name ends with 1 -> spin=+1
* if the kind name ends with 2 -> spin=-1
.. note:: Requires the pymatgen module (version >= 3.0.13, usage
of earlier versions may cause errors).
Expand Down Expand Up @@ -1806,10 +1814,14 @@ def _get_object_pymatgen_structure(self,**kwargs):
Converts
:py:class:`StructureData <aiida.orm.data.structure.StructureData>`
to pymatgen Structure object
:param add_spin: True to add the spins to the pymatgen structure according to the rule:
if the kind name ends with 1 -> spin=+1
if the kind name ends with 2 -> spin=-1
Default is False (no spin added).
:param add_spin: True to add the spins to the pymatgen structure.
Default is False (no spin added).
.. note:: The spins are set according to the following rule:
* if the kind name ends with 1 -> spin=+1
* if the kind name ends with 2 -> spin=-1
:return: a pymatgen Structure object corresponding to this
:py:class:`StructureData <aiida.orm.data.structure.StructureData>`
Expand Down

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