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.
- BigDFT (sisl.io.bigdft)
- GULP (sisl.io.gulp)
- ScaleUp (sisl.io.scaleup)
- Siesta (sisl.io.siesta)
- TBtrans (sisl.io.tbtrans)
- VASP (sisl.io.vasp)
- Wannier90 (sisl.io.wannier90)
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 |