README pyVAMDC version 0.1

pyVAMDC is a Python library to use, extract and manipulate atomic and molecular data extracted from the VAMDC infrastructure.

Installing the library Open a terminal and go the pyVAMDC directory containing this readme file. Then run the command: python setup.py install

Command line interface The project also exposes a vamdc command that reuses the library features without writing extra code. When developing locally you can invoke it in-place with uv:

uvx --from . vamdc get nodes
uvx --from . vamdc get species
uvx --from . vamdc count lines --inchikey=UFHFLCQGNIYNRP-UHFFFAOYSA-N --node=vald

Cached CSV files are stored under ~/.cache/vamdc by default; use --cache-dir or --force-refresh when you need to override the defaults.

Using Examples Have a look at the code in the tests subfloder.