Closed RMeli closed 1 year ago
Add initial (limited) support for HDF5 ATTRIBUTEs. The support is focused on the output of HDF5 files compatible with QuantumESPRESSO HDF5 wave functions files.
ATTRIBUTE
Current limitations:
GROUP
DATASET
DATASCPACE
HD5_SCALAR
HDF5 file produced by test4:
test4
HDF5 "qe.h5" { GROUP "/" { ATTRIBUTE "gamma_only" { DATATYPE H5T_STRING { STRSIZE 7; STRPAD H5T_STR_SPACEPAD; CSET H5T_CSET_ASCII; CTYPE H5T_C_S1; } DATASPACE SCALAR DATA { (0): ".FALSE." } } ATTRIBUTE "igwx" { DATATYPE H5T_STD_I32LE DATASPACE SCALAR DATA { (0): 4572 } } ATTRIBUTE "scale_factor" { DATATYPE H5T_IEEE_F64LE DATASPACE SCALAR DATA { (0): 1 } } ATTRIBUTE "xk" { DATATYPE H5T_ARRAY { [3] H5T_IEEE_F64LE } DATASPACE SCALAR DATA { (0): [ 0, 0.13, 0.1 ] } } DATASET "MillerIndices" { DATATYPE H5T_STD_I32LE DATASPACE SIMPLE { ( 3, 2 ) / ( 3, 2 ) } DATA { (0,0): 0, 0, (1,0): 0, 0, (2,0): 0, 0 } ATTRIBUTE "bg1" { DATATYPE H5T_ARRAY { [3] H5T_IEEE_F64LE } DATASPACE SCALAR DATA { (0): [ 0.67, 0.39, 0 ] } } ATTRIBUTE "doc" { DATATYPE H5T_STRING { STRSIZE 34; STRPAD H5T_STR_SPACEPAD; CSET H5T_CSET_ASCII; CTYPE H5T_C_S1; } DATASPACE SCALAR DATA { (0): "Miller Indices of the wave-vectors" } } } DATASET "evc" { DATATYPE H5T_IEEE_F64LE DATASPACE SIMPLE { ( 4, 3 ) / ( 4, 3 ) } DATA { (0,0): 0, 0, 0, (1,0): 0, 0, 0, (2,0): 0, 0, 0, (3,0): 0, 0, 0 } ATTRIBUTE "doc" { DATATYPE H5T_STRING { STRSIZE 28; STRPAD H5T_STR_SPACEPAD; CSET H5T_CSET_ASCII; CTYPE H5T_C_S1; } DATASPACE SCALAR DATA { (0): "Wave Functions, (npwx, nbnd)" } } } } }
(Compare with QuantumESPRESSO HDF5 wave functions files)
Wait for https://github.com/electronic-structure/SIRIUS/pull/873.
Add initial (limited) support for HDF5
ATTRIBUTE
s. The support is focused on the output of HDF5 files compatible with QuantumESPRESSO HDF5 wave functions files.Current limitations:
ATTRIBUTE
s can only be added to the currentGROUP
or in aDATASET
belonging to the current groupATTRIBUTE
'sDATASCPACE
is assumed to beHD5_SCALAR
ATTRIBUTE
s is not implementedHDF5 file produced by
test4
:(Compare with QuantumESPRESSO HDF5 wave functions files)