Closed danieleongari closed 1 year ago
...continuing with the non-p2245 COFs.
Inspecting visually the others with
for i in range(0,4):
print(i)
couple = couples[i]
display(view(read(f"cifs/{couple[0]}.cif"), viewer='ngl'))
display(view(read(f"cifs/{couple[1]}.cif"), viewer='ngl'))
Results:
['20690N2', '12000N2'], identical
['21810N2', '15040N2'], identical
['22102N2', '16140N2'], identical just a bit rotated linkers
['22107N2', '14020N2'], id
['22109N2', '13100N2'], id shifted
['22260N2', '19413N2'], id
['22261N2', '21600N2'], id
['22301N2', '16271N2'], id
['22310N2', '15040N2'], id
['22330N2', '20320N2'], id
['22351N2', '22300N2'], id but twisted
['22410N2', '22181N2'], identical but different cell arrangement
therefore all are flagged as duplicates and will be moved from cof-frameworks.csv
to cof-discarded.csv
thanks for double-checking @danieleongari . I don't know why the duplicates weren't flagged when I ran the tests locally.
@mpougin everything should be ok now, waiting for the uniqueness
CI to confirm all is ok, and then merging (hopefully) this evening.
Before there were 648 cofs (+ 80 discarded), now there are 874 cofs (+ 104 discarded), i.e., 226 (+ 24) new
In the latest PR some structures were identified as duplicates:
gives: