Comments (11)
Good. By the way, I think what='xyz'
could be the better default in rotate
. At least I have never used rotation of axes and thus need to set this keyword every time.
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I agree. Unification!
Grep for what, only, which, how, others we could have used, to ensure we get all.
from sisl.
sisl % grep -E "[^A-Za-z0-9_](only|which|what|how)[^A-Za-z0-9_]" **/*.py | grep " def " main
geometry.py: def rotate(self, angle, v, origin=None, atoms: Optional[AtomsArg]=None, only='abc+xyz', rad=False) -> Geometry:
geometry.py: def center(self, atoms: Optional[AtomsArg]=None, what="xyz") -> ndarray:
geometry.py: def scale(self, scale, what="abc", scale_atoms=True) -> Geometry:
io/tbtrans/tbt.py: def orbital_transmission(self, E, elec=0, kavg=True, isc=None, only="all", orbitals=None) -> csr_matrix:
io/tbtrans/tbt.py: def orbital_current(self, elec=0, elec_other=1, kavg=True, isc=None, only="all", orbitals=None) -> csr_matrix:
io/tbtrans/tbt.py: def bond_transmission(self, E, elec=0, kavg=True, isc=None, only="all", orbitals=None, uc=False) -> csr_matrix:
io/tbtrans/tbt.py: def bond_current(self, elec=0, elec_other=1, kavg=True, isc=None, only="all", orbitals=None, uc=False) -> csr_matrix:
io/tbtrans/tbt.py: def vector_transmission(self, E, elec=0, kavg=True, isc=None, only="all", orbitals=None) -> ndarray:
io/tbtrans/tbt.py: def vector_current(self, elec=0, elec_other=1, kavg=True, isc=None, only="all", orbitals=None) -> ndarray:
sparse_geometry.py: def rij(self, what='orbital', dtype=np.float64):
sparse_geometry.py: def Rij(self, what='orbital', dtype=np.float64):
supercell.py: def rotate(self, angle, v, only='abc', rad=False):
supercell.py: def scale(self, scale, what="abc"):
viz/input_fields/orbital.py: def _split_query(self, query, on, only=None, exclude=None, query_gen=None, ignore_constraints=False, **kwargs):
viz/input_fields/orbital.py: def _generate_queries(self, on, only=None, exclude=None, query_gen=None, **kwargs):
viz/plots/fatbands.py: def split_groups(self, on="species", only=None, exclude=None, clean=True, colors=(), **kwargs):
viz/plots/pdos.py: def split_requests(self, *i_or_names, on="species", only=None, exclude=None, remove=True, clean=False, ignore_constraints=False, **kwargs):
viz/plots/pdos.py: def split_DOS(self, on="species", only=None, exclude=None, clean=True, **kwargs):
from sisl.
@tfrederiksen do you have a suggestion for tbtrans
, should we change those?
from sisl.
I think what
would work in all cases above.
from sisl.
Well, maybe the meaning is somewhat different in viz
with only
and exclude
?
from sisl.
Well, maybe the meaning is somewhat different in
viz
withonly
andexclude
?
true, lets keep them.
from sisl.
Good. By the way, I think
what='xyz'
could be the better default inrotate
. At least I have never used rotation of axes and thus need to set this keyword every time.
actually, changing the default to "xyz" breaks the nanoribbon and bilayer creation routines since they rely on also rotating the lattice vectors.
I can see that there may be multiple use-cases.
- When rotating geometries for attaching them, "xyz+abc" is preferred,
- When rotating sub-segments "xyz" is preferred.
So which has precedence? I think you are correct that 2. is mostly used, so lets stick with that, this is just to at least be aware of the implications.
from sisl.
OK I see. Would it make sense that what="xyx"
is the default if atoms
is specified, otherwise "xyz+abc"
?
from sisl.
I think that complicates things... I have this somewhere, but when you don't use the routines often, then it makes more sense to have a stable default... well, I don't know.
Is my above understanding even correct, are there other cases I haven't thought of?
from sisl.
OK I see. Would it make sense that
what="xyx"
is the default ifatoms
is specified, otherwise"xyz+abc"
?
Implementing this and fixing stuff all-around made me convinced that it is ok to have two different defaults, I have done as you suggested ;)
from sisl.
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