httk-io¶
This site documents specifically the httk-io module. For the full documentation of httk₂ as a whole, see docs.httk.org.
httk-io is a httk₂ module providing file input/output under the namespace
httk.io, plus the handler package httk.handlers.io that registers its loaders
with httk-core. It currently ships a CIF/mCIF parser, reader and writer stack
and a string-preserving VASP POSCAR/CONTCAR reader.
Quick links
API reference: Reference
Reading POSCAR/CONTCAR files: Reading VASP POSCAR / CONTCAR files
Install¶
Preferably work in a Python virtual environment, then do:
git clone https://github.com/httk/httk-io
cd httk-io
python -m pip install -e .
Usage example¶
Importing httk.core discovers httk.handlers.io and registers the .cif
loader, so httk.core.load can dispatch a CIF file to httk-io. The loader
returns the raw parsed CIF data as a (data_blocks, header) tuple:
import httk.core # discovery registers the ".cif" loader
data_blocks, header = httk.core.load("structure.cif")
name, block = data_blocks[0]
print(block["cell_length_a"])