Hey everyone, I am trying to use matminer featurizers but I can not seem to make the ChemEnvSiteFingerprint work even though CrystallNNFingerprint, OPSiteFingerprint, VoronoiFingerprint are working. Here is the code I am using:
from matminer.featurizers.site import ChemEnvSiteFingerprint
from pymatgen.core import Structure
structure = Structure.from_file(“POSCAR”)
cesf = ChemEnvSiteFingerprint.from_preset(“simple”)
print(cesf.featurize(structure,0))
Error:
KeyError Traceback (most recent call last)
Cell In[4], line 1
----> 1 print(cesf.featurize(structure,0))File [~/bin/anaconda3/lib/python3.10/site-packages/matminer/featurizers/site/fingerprint.py:840], in ChemEnvSiteFingerprint.featurize(self, struct, idx)
838 for ce in self.cetypes:
[839] try :
→ [840] tmp = se.get_csms(idx, ce)
[841] tmp = tmp[0][“symmetry_measure”] if len(tmp) != 0 else self.max_csm
[842] tmp = tmp if tmp < self.max_csm else self.max_csmFile [~/bin/anaconda3/lib/python3.10/site-packages/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:636], in StructureEnvironments.get_csms(self, isite, mp_symbol)
[634] if cn not in self.ce_list[isite]:
[635] return []
→ [636] return [envs[mp_symbol] for envs in self.ce_list[isite][cn]]File [~/bin/anaconda3/lib/python3.10/site-packages/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:636], in (.0)
[634] if cn not in self.ce_list[isite]:
[635] return []
→ [636] return [envs[mp_symbol] for envs in self.ce_list[isite][cn]]File [~/bin/anaconda3/lib/python3.10/site-packages/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:2098], in ChemicalEnvironments._getitem _(self, mp_symbol)
[2097] def _getitem _(self, mp_symbol):
→ [2098] return self.coord_geoms[mp_symbol]
KeyError: ‘S:10’
Can anyone tell me what I am doing wrong here?