pythonapi fail for missing properties

[bhourahine]

If gradients are requested from an instance associated with a dftb_in.hsd file that doesn't request an evaluation of them, it kills the python VM without an error message.

[bhourahine]

Probably needs error propagation upwards through the C API to fix (internally at the moment it hits call error() in Fortran but this doesn't cleanly shutdown over the ctypes interface).

[ritwit]

Hi! I was trying to use the C API to compute DFTB energies. I noticed that if the SCC fails, exit() is called within dftb+ library, killing my C program. Is there a way to prevent this behaviour? It would be great if dftb+ could return an error code instead of calling exit(). Thank you!

[stale]

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

[stale]

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

[stale]

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

[stale]

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

[stale]

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.