Releases: zerothi/sisl
v0.8.1
You are heavily encouraged to update as this incorporates many new features and bug-fixes.
-
Fix a bug when reading non-Gamma TSHS files, now the
supercell information is correct. -
tbtncSileSiesta now distinguishes between:
electronic_temperature [K]
and
kT [eV]
where the units are not the same. -
Fixed TBT_DN.nc TBT_UP.nc detection as a
Sile
-
Added information printout for the TBT.nc files
sdata siesta.TBT.nc --info
will print out what information is contained in the file.
-
Atoms
overhauled with a lot of the utility routines
inherent to theGeometry
object.
It is now much faster to perform operations on this
object. -
The FDF sile now allows setting and retrieving variables
from the fdf file. Hence one may now set specific
fdf flags via:sdata RUN.fdf --set SolutionMethod Transiesta
-
Changed default output precision for TXT files to .8f.
Additionally one may use flag--format
insgeom
to
define the precision. -
Shape
s have been added. There are now several Shapes
which may be used to easily find atoms within a given Shape.
This should in principle allow construction of very complex Shapes
and easier construction of complex Hamiltonians
v0.8.0
I am proud to announce the release of sisl 0.8.0.
Since this version one may easily install sisl using pypi
or conda
:
pypi install sisl
conda install -c zerothi sisl
Release notes
This release introduces many API changes and a much more stream-lined
interface for interacting with sisl.
You are heavily encouraged to update your distribution.
Here is a compressed list of changes:
-
sdata
is now an input AND output dependent command.
It first reads the input and output files, in a first run, then
it determines the options for the given set of files.
Secondly, thesdata
command uses "position dependent" options.
This means that changing the order of options may change the output. -
tbtncSile
- Correct vector currents (for xsf files)
- bug-fix for Gamma-only calculations
- returned DOS is now correctly in 1/eV (older versions returned 1/Ry)
- fixed sdata atomic[orbital] ranges such that, e.g.
--atom [1-2][3-5]
(for atom 1 and 2 and only orbitals 3, 4 and 5 on those atoms.) - DOS queries now has an extra argument (E) which returns only for the
given energy. - When storing tables in
sdata
this now adds information regarding
each column at the top (instead of at the bottom).
Furthermore, the information is more descriptive
-
Changed all
square
named arguments toorthogonal
-
Added
nsc
field toxyz
files (to retain number of supercells) -
Added
move
function for geometry (same as translate) -
Added
prepend
function, equivalent toappend
, but adding the
atoms in the beginning instead of the end -
Fixed many bugs related to the use of Python-ranges (as opposed to numpy ranges)
-
SparseCSR
now enables operations:
a = SparseCSR(...)
a = a * 2 + 2
is now viable. This enables easy scaling, translation etc. using the
sparse matrix format (very handy for magnetic fields). -
Enabled
del
for SparseCSR, i.e.del SparseCSR(..)[0, 1]
will
remove the element, completely. -
Enabled reading of the TSHS file from SIESTA 4.1, now we may easily interact
with SIESTA. -
Moved
version.py
toinfo.py
-
Moved scripts to
entry_points
, this makes scripts intrinsic in the module
and one may import and use the commands as their command-line equivalents. -
Hamiltonian.construct now takes a single argument which is the function
for the inner loop.
The old behaviour may be achieved by doing either:func = Hamiltonian.create_construct(dR, param)
Hamiltonian.construct(func)
or
Hamiltonian.construct((dR, param)) -
The atoms contained in the
Geometry
are now not duplicated in case of many
similarAtom
objects. This should reduce overhead and increase throughput.
However, the efficiency is not optimal yet. -
Added many more tests, thus further stabilizing sisl
I would really like help with creating more tests!
Please help if you can!
v0.7.6
API updates for Sile
s.
This release enhances the use of the implicit siles in sisl with a more stringent file name.
- Added
sdata
script which parses the arguments based on the input file. This is preliminary work and will still change - Added XSF file format
- Added
bands
file from siesta to easily plot band structures using python - Many bug-fixes for the IO of geometry read/write in rarely used file formats
- Speeded up the Hamiltonian creation
- Added code-coverage tests (mainly for developing reasons)
v0.7.5
Added Wannier90 support (reading of Wannier-Hamiltonian and Wannier-centres)
Enabled multiple Sile extensions with the same extension (by requesting specific classes).
Fixed things related to overlap matrices in the Hamiltonian structure. Added a few tests about the Hamiltonian.