(xtal2png) kraus@dorje:~/xtal2png::xtal2png --encode -p test-01.cif
/home/kraus/Applications/miniconda3/envs/xtal2png/lib/python3.10/site-packages/pymatgen/io/cif.py:1155: UserWarning: Issues encountered while parsing CIF: Some fractional coordinates rounded to ideal values to avoid issues with finite precision.
warnings.warn("Issues encountered while parsing CIF: " + "\n".join(self.warnings))
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Traceback (most recent call last):
File "/home/kraus/Applications/miniconda3/envs/xtal2png/bin/xtal2png", line 10, in <module>
sys.exit(run())
File "/home/kraus/Applications/miniconda3/envs/xtal2png/lib/python3.10/site-packages/xtal2png/core.py", line 1141, in run
main(sys.argv[1:])
File "/home/kraus/Applications/miniconda3/envs/xtal2png/lib/python3.10/site-packages/xtal2png/core.py", line 1129, in main
xc.xtal2png(fpaths, save=True)
File "/home/kraus/Applications/miniconda3/envs/xtal2png/lib/python3.10/site-packages/xtal2png/core.py", line 265, in xtal2png
self.data, self.id_data, self.id_mapper = self.structures_to_arrays(S)
File "/home/kraus/Applications/miniconda3/envs/xtal2png/lib/python3.10/site-packages/xtal2png/core.py", line 573, in structures_to_arrays
raise ValueError(
ValueError: crystal supplied with 240 sites, which is more than 52 sites. Remove crystal or increase `max_sites`.