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 classes

add_sile(ending, cls[, case, gzip, _parent_cls]) 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
get_siles([attrs]) Retrieve all files with specific attributes or methods
get_sile_class(file, *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, _open]) Base class for NetCDF files
SileBin(filename[, mode]) Base class for binary files
SileError(value[, obj]) Define an error object related to the Sile objects

External code in/out put supported

List the relevant codes that sisl can interact with. If there are files you think are missing, please create an issue here.

Generic files

These files are generic, in the sense that they are not specific to a given code.

XYZSile(filename[, mode, comment]) XYZ file object
CUBESile(filename[, mode, comment]) CUBE file object
TableSile(filename[, mode, comment]) ASCII tabular formatted data
MoldenSile(filename[, mode, comment]) Molden file object
XSFSile(filename[, mode, comment]) XSF file for XCrySDen

BigDFT (sisl.io.bigdft)

ASCIISileBigDFT(filename[, mode, comment]) ASCII file object for BigDFT

GULP (sisl.io.gulp)

gotSileGULP(filename[, mode, comment]) GULP output file object
HessianSileGULP(filename[, mode, comment]) GULP output file object

ScaleUp (sisl.io.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 (sisl.io.siesta)

fdfSileSiesta(filename[, mode, base]) FDF file object
outSileSiesta(filename[, mode, comment]) Siesta output file object
XVSileSiesta(filename[, mode, comment]) XV file object
bandsSileSiesta(filename[, mode, comment]) bands Siesta file object
eigSileSiesta(filename[, mode, comment]) EIG Siesta file object
GridSileSiesta(filename[, mode]) Grid file object from a binary Siesta output file
gridncSileSiesta(filename[, mode, lvl, ...]) Siesta Grid file object
EnergyGridSileSiesta(filename[, mode]) Energy grid file object from a binary Siesta output file
TSHSSileSiesta(filename[, mode]) TranSiesta file object
TSGFSileSiesta(filename[, mode])
ncSileSiesta(filename[, mode, lvl, access, ...]) Siesta file object

TBtrans (sisl.io.tbtrans)

tbtncSileTBtrans(filename[, mode, lvl, ...]) TBtrans output file object
phtncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object
deltancSileTBtrans(filename[, mode, lvl, ...]) TBtrans delta file object
TBTGFSileTBtrans(filename[, mode])
tbtavncSileTBtrans(filename[, mode, lvl, ...]) TBtrans average file object
phtavncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object

VASP (sisl.io.vasp)

CARSileVASP(filename[, mode, comment]) CAR file object
POSCARSileVASP(filename[, mode, comment])
CONTCARSileVASP(filename[, mode, comment])

Wannier90 (sisl.io.wannier90)

winSileWannier90(filename[, mode, comment]) Wannier seedname input file object
ASCIISileBigDFT(filename[, mode, comment]) ASCII file object for BigDFT
BaseSile Base class for all sisl files
CARSileVASP(filename[, mode, comment]) CAR file object
CONTCARSileVASP(filename[, mode, comment])
CUBESile(filename[, mode, comment]) CUBE file object
EnergyGridSileSiesta(filename[, mode]) Energy grid file object from a binary Siesta output file
GridSileSiesta(filename[, mode]) Grid file object from a binary Siesta output file
HamiltonianSile(filename[, mode, comment]) Hamiltonian file object
HessianSileGULP(filename[, mode, comment]) GULP output file object
MoldenSile(filename[, mode, comment]) Molden file object
POSCARSileVASP(filename[, mode, comment])
REFSileScaleUp(filename[, mode, comment]) REF file object for ScaleUp
Sile(filename[, mode, comment]) Base class for ASCII files
SileBigDFT(filename[, mode, comment])
SileBin(filename[, mode]) Base class for binary files
SileBinBigDFT(filename[, mode])
SileBinScaleUp(filename[, mode])
SileBinSiesta(filename[, mode])
SileBinTBtrans(filename[, mode])
SileBinVASP(filename[, mode])
SileCDF(filename[, mode, lvl, access, _open]) Base class for NetCDF files
SileCDFBigDFT(filename[, mode, lvl, access, ...])
SileCDFGULP(filename[, mode, lvl, access, _open])
SileCDFScaleUp(filename[, mode, lvl, ...])
SileCDFSiesta(filename[, mode, lvl, access, ...])
SileCDFTBtrans(filename[, mode, lvl, ...])
SileCDFVASP(filename[, mode, lvl, access, _open])
SileGULP(filename[, mode, comment])
SileScaleUp(filename[, mode, comment])
SileSiesta(filename[, mode, comment])
SileTBtrans(filename[, mode, comment])
SileVASP(filename[, mode, comment])
SileWannier90(filename[, mode, comment])
TBTGFSileTBtrans(filename[, mode])
TSGFSileSiesta(filename[, mode])
TSHSSileSiesta(filename[, mode]) TranSiesta file object
TableSile(filename[, mode, comment]) ASCII tabular formatted data
XSFSile(filename[, mode, comment]) XSF file for XCrySDen
XVSileSiesta(filename[, mode, comment]) XV file object
XYZSile(filename[, mode, comment]) XYZ file object
bandsSileSiesta(filename[, mode, comment]) bands Siesta file object
dHncSileTBtrans(filename[, mode, lvl, ...]) TBtrans delta-H file object (deprecated by deltancSileTBtrans)
deltancSileTBtrans(filename[, mode, lvl, ...]) TBtrans delta file object
eigSileSiesta(filename[, mode, comment]) EIG Siesta file object
fdfSileSiesta(filename[, mode, base]) FDF file object
gotSileGULP(filename[, mode, comment]) GULP output file object
gridncSileSiesta(filename[, mode, lvl, ...]) Siesta Grid file object
ncSileSiesta(filename[, mode, lvl, access, ...]) Siesta file object
orboccSileScaleUp(filename[, mode, comment]) orbocc file object for ScaleUp
outSileSiesta(filename[, mode, comment]) Siesta output file object
phtavncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object
phtncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object
phtprojncSileTBtrans(filename[, mode, lvl, ...]) PHtrans projection file object
restartSileScaleUp(filename[, mode, comment])
rhamSileScaleUp(filename[, mode, comment]) rham file object for ScaleUp
tbtavncSileTBtrans(filename[, mode, lvl, ...]) TBtrans average file object
tbtncSileTBtrans(filename[, mode, lvl, ...]) TBtrans output file object
tbtprojncSileTBtrans(filename[, mode, lvl, ...]) TBtrans projection file object
winSileWannier90(filename[, mode, comment]) Wannier seedname input file object
Sile_fh_open(func) Method decorator for objects to directly implement opening of the file-handle upon entry (if it isn’t already).
add_sile(ending, cls[, case, gzip, _parent_cls]) 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
get_sile_class(file, *args, **kwargs) Retrieve a class from the global lookup table via filename and the extension
get_siles([attrs]) Retrieve all files with specific attributes or methods
sile_raise_read(self[, ok])
sile_raise_write(self[, ok])
SileError(value[, obj]) Define an error object related to the Sile objects