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Describe the bug deltancSileTBtrans saves the geometry in bohr units, but doesn't do a conversion back to Ångstrøm on load.
deltancSileTBtrans
Reproducable code
import sisl as si, numpy as np; from pathlib import Path dH = si.Hamiltonian(si.geom.graphene()) dH[0,0] = 1 p = Path("test.delta.nc") si.get_sile(p, "w").write_delta(dH) g2 = si.get_sile(p).read_geometry() p.unlink() assert np.allclose(g2.xyz, dH.geometry.xyz, atol=1e-5), "position mismatch"
Version details sisl master
The text was updated successfully, but these errors were encountered:
7408ce5
fixed, thanks for the bug-report!
Sorry, something went wrong.
Thanks, I didnt check but I think this applies to sc as well though
Yes, it did, and I fixed that also :)
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Describe the bug
deltancSileTBtrans
saves the geometry in bohr units, but doesn't do a conversion back to Ångstrøm on load.Reproducable code
Version details
sisl master
The text was updated successfully, but these errors were encountered: