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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] authored and janssenhenning committed Dec 8, 2022
1 parent ef6269a commit 04d2083
Showing 1 changed file with 12 additions and 15 deletions.
27 changes: 12 additions & 15 deletions masci_tools/io/fleurxmlmodifier.py
Original file line number Diff line number Diff line change
Expand Up @@ -1661,11 +1661,7 @@ def set_kpath(self, *args: Any, **kwargs: Any) -> None:
self._tasks.append(ModifierTask('set_kpath', args, kwargs))

def set_kpointpath(self, *args: Any, **kwargs: Any) -> None:
"""
Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpointpath()` to
the list of tasks that will be done on the xmltree.
Create a kpoint list for a bandstructure calculation (using ASE kpath generation)
"""Create a kpoint list for a bandstructure calculation (using ASE kpath generation)
The path can be defined explictly (see :py:func:`~ase.dft.kpoints.bandpath`) or derived from the unit cell
Expand All @@ -1676,16 +1672,15 @@ def set_kpointpath(self, *args: Any, **kwargs: Any) -> None:
:param switch: bool if True the kpoint list is direclty set as the used set
:param overwrite: if True and a kpoint list of the given name already exists it will be overwritten
:param special_points: dict mapping names to coordinates for special points to use
This registration method does not modify the file immediately but only appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpointpath()` to
the list of tasks that will be done on the xmltree.
"""
self._validate_arguments('set_kpointpath', args, kwargs)
self._tasks.append(ModifierTask('set_kpointpath', args, kwargs))

def set_kpointmesh(self, *args: Any, **kwargs: Any) -> None:
"""
Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpointmesh()` to
the list of tasks that will be done on the xmltree.
Create a kpoint mesh using spglib
"""Create a kpoint mesh using spglib
for details see :py:func:`~spglib.get_stabilized_reciprocal_mesh`
Expand All @@ -1698,16 +1693,15 @@ def set_kpointmesh(self, *args: Any, **kwargs: Any) -> None:
:param shift: shift the center of the kpint set
:param time_reversal: bool if True time reversal symmetry will be used to reduce the kpoint set
:param map_to_first_bz: bool if True the kpoints are mapped into the [0,1] interval
This registration method does not modify the file immediately but only appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpointmesh()` to
the list of tasks that will be done on the xmltree.
"""
self._validate_arguments('set_kpointmesh', args, kwargs)
self._tasks.append(ModifierTask('set_kpointmesh', args, kwargs))

def set_xcfunctional(self, *args: Any, **kwargs: Any) -> None:
"""
Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_xcfunctional()` to
the list of tasks that will be done on the xmltree.
Set the Exchange Correlation potential tag
"""Set the Exchange Correlation potential tag
Setting a inbuilt XC functional
.. code-block:: python
Expand All @@ -1724,6 +1718,9 @@ def set_xcfunctional(self, *args: Any, **kwargs: Any) -> None:
`'exchange', 'correlation', 'etot_exchange' and 'etot_correlation'`
:param xc_functional_options: dict with further general changes to the `xcFunctional` tag
:param libxc: bool if True the functional is a LibXC functional
This registration method does not modify the file immediately but only appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_xcfunctional()` to
the list of tasks that will be done on the xmltree.
"""
self._validate_arguments('set_xcfunctional', args, kwargs)
self._tasks.append(ModifierTask('set_xcfunctional', args, kwargs))

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