Input/Output (sisl.io
)¶
Available files for reading/writing
sisl handles a large variety of input/output files from a large selection of DFT software and other post-processing tools.
Since sisl may be used with many other packages all files are name siles to distinguish them from files from other packages.
Basic IO methods/classes¶
add_sile (suffix, cls[, case, gzip]) |
Add files to the global lookup table |
get_sile (file, *args, **kwargs) |
Retrieve an object from the global lookup table via filename and the extension |
SileError (value[, obj]) |
Define an error object related to the Sile objects |
Generic files¶
Files not specificly related to any code.
tableSile (filename[, mode, comment]) |
ASCII tabular formatted data |
xyzSile (filename[, mode, comment]) |
XYZ file object |
pdbSile (filename[, mode, comment]) |
PDB file object |
cubeSile (filename[, mode, comment]) |
CUBE file object |
moldenSile (filename[, mode, comment]) |
Molden file object |
xsfSile (filename[, mode, comment]) |
XSF file for XCrySDen |
BigDFT (bigdft
)¶
asciiSileBigDFT (filename[, mode, comment]) |
ASCII file object for BigDFT |
GULP (gulp
)¶
gotSileGULP (filename[, mode, comment]) |
GULP output file object |
fcSileGULP (filename[, mode, comment]) |
GULP output file object |
OpenMX (openmx
)¶
omxSileOpenMX (filename[, mode, base]) |
OpenMX-input file |
ScaleUp (scaleup
)¶
orboccSileScaleUp (filename[, mode, comment]) |
orbocc file object for ScaleUp |
refSileScaleUp (filename[, mode, comment]) |
REF file object for ScaleUp |
rhamSileScaleUp (filename[, mode, comment]) |
rham file object for ScaleUp |
Siesta (siesta
)¶
fdfSileSiesta (filename[, mode, base]) |
FDF-input file |
outSileSiesta (filename[, mode, comment]) |
Output file |
xvSileSiesta (filename[, mode, comment]) |
Geometry file |
bandsSileSiesta (filename[, mode, comment]) |
Bandstructure information |
eigSileSiesta (filename[, mode, comment]) |
Eigenvalues as calculated in the SCF loop, easy plots using sdata |
pdosSileSiesta (filename[, mode, comment]) |
Projected DOS file with orbital information |
gridSileSiesta (filename[, mode]) |
Binary real-space grid file |
gridncSileSiesta (filename[, mode, lvl, access]) |
NetCDF real-space grid file |
dmSileSiesta (filename[, mode]) |
Density matrix file |
hsxSileSiesta (filename[, mode]) |
Hamiltonian and overlap matrix file |
ncSileSiesta (filename[, mode, lvl, access]) |
Generic NetCDF output file containing a large variety of information |
ionxmlSileSiesta (filename[, mode, comment]) |
Basis set information in xml format |
ionncSileSiesta (filename[, mode, lvl, access]) |
Basis set information in NetCDF files |
orbindxSileSiesta (filename[, mode, comment]) |
Orbital information file |
faSileSiesta (filename[, mode, comment]) |
Forces file |
fcSileSiesta (filename[, mode, comment]) |
Force constant file |
kpSileSiesta (filename[, mode, comment]) |
k-points file in 1/Bohr units |
rkpSileSiesta (filename[, mode, comment]) |
Special k-point file with units in reciprocal lattice vectors |
TranSiesta (siesta
)¶
tshsSileSiesta (filename[, mode]) |
Geometry, Hamiltonian and overlap matrix file |
tsdeSileSiesta (filename[, mode]) |
Non-equilibrium density matrix and energy density matrix file |
tsgfSileSiesta (filename[, mode]) |
|
tsvncSileSiesta (filename[, mode, lvl, access]) |
TranSiesta potential input Grid file object |
TBtrans (tbtrans
)¶
tbtncSileTBtrans (filename[, mode, lvl, access]) |
TBtrans output file object |
deltancSileTBtrans (filename[, mode, lvl, access]) |
TBtrans \(\delta\) file object |
tbtgfSileTBtrans (filename[, mode]) |
|
tbtsencSileTBtrans (filename[, mode, lvl, access]) |
TBtrans self-energy file object with downfolded self-energies to the device region |
tbtavncSileTBtrans (filename[, mode, lvl, access]) |
TBtrans average file object |
Additionally the PHtrans code also has these files
phtncSileTBtrans (filename[, mode, lvl, access]) |
PHtrans file object |
phtsencSileTBtrans (filename[, mode, lvl, access]) |
PHtrans file object |
phtavncSileTBtrans (filename[, mode, lvl, access]) |
PHtrans file object |
VASP (vasp
)¶
carSileVASP (filename[, mode, comment]) |
CAR file object This file-object handles both POSCAR and CONTCAR files |
doscarSileVASP (filename[, mode, comment]) |
VASP DOS output |
poscarSileVASP (filename[, mode, comment]) |
|
contcarSileVASP (filename[, mode, comment]) |
|
eigenvalSileVASP (filename[, mode, comment]) |
VASP eigenvalue output |
Wannier90 (wannier90
)¶
winSileWannier90 (filename[, mode, comment]) |
Wannier seedname input file object |
Low level methods/classes¶
Classes and methods generically only used internally. If you wish to create
your own Sile
you should inherit either of Sile
(ASCII), SileCDF
(NetCDF)
or SileBin
(binary), then subsequently add it using add_sile
which enables
its generic use in all routines etc.
get_siles ([attrs]) |
Retrieve all files with specific attributes or methods |
get_sile_class (filename, *args, **kwargs) |
Retrieve a class from the global lookup table via filename and the extension |
BaseSile |
Base class for all sisl files |
Sile (filename[, mode, comment]) |
Base class for ASCII files |
SileCDF (filename[, mode, lvl, access]) |
Creates/Opens a SileCDF |
SileBin (filename[, mode]) |
Creates/Opens a SileBin |