Frequently Asked Questions¶
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Frequently Asked Questions¶
Installation¶
How do I install rgpycrumbs?¶
pip install rgpycrumbs
pip install "rgpycrumbs[surfaces]" # With JAX
How do I enable auto-install?¶
export RGPYCRUMBS_AUTO_DEPS=1
Usage¶
How do I use the batch command?¶
rgpycrumbs chemgp batch -c config.toml -j 4
How do I match atoms to target coordinates?¶
rgpycrumbs chemgp match-atoms -s pos.con -t targets.txt
Errors¶
“ModuleNotFoundError: No module named ‘jax’”¶
Install surfaces extra:
pip install "rgpycrumbs[surfaces]"
Or enable auto-install:
RGPYCRUMBS_AUTO_DEPS=1 rgpycrumbs chemgp ...
Performance¶
How can I speed up batch plotting?¶
Use parallel processing:
rgpycrumbs chemgp batch -c config.toml -j 8