update ONIOM and TAtomList #851
Conversation
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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Why do we need zeros in the atom list, this sounds like some out of bounds issue to me. |
So, the problem right now is that zeros in Atomlist will throw segfault. Alternatively, we could raise an error. |
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I think we should rather add checks to avoid adding zeros in the first place to the list. |
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
I assume that performing a direct check is not possible since the TAtomList parser is explicitly composed of pure procedures. I've altered the error handling approach: now, whenever it encounters a non-integer value or zero, it throws an error. If you have any more insightful suggestions for enhancing this, I'd be glad to hear them. |
* handle 0 in atom list Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * cleanup oniom.f90 Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * update xcontrol docs for new oniom settings Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * small interatomic distances warning Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * handle 0 and any non-integer value as an error Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
add warning if the distances between added link atom (H) and any other atom is too short (smaller than H2) ->
check_distupdate man page
allow for 0 in TAtomList (e.g.
1,2,0,12)