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As a result, if the ase constraint is added to a dihedral with 300 degrees in ase, this constraint may crash sella, because in sella dihedral range does not go beyond 180 and this constraint can never be satisfied.
I found this seems to be true in my code, and can be worked around if I manually added constraints instead of calling the 'merge_ase_constraints' method. Could you confirm?
The text was updated successfully, but these errors were encountered:
ase returns dihedral values in [0, 2pi], but sella internally uses [-pi,pi]:
sella/sella/internal.py
Line 718 in 723756f
but when converting from ase constraints, the range of ase dihedrals seem remain [0, 2pi]:
sella/sella/internal.py
Line 1095 in 723756f
As a result, if the ase constraint is added to a dihedral with 300 degrees in ase, this constraint may crash sella, because in sella dihedral range does not go beyond 180 and this constraint can never be satisfied.
I found this seems to be true in my code, and can be worked around if I manually added constraints instead of calling the 'merge_ase_constraints' method. Could you confirm?
The text was updated successfully, but these errors were encountered: