Rework classic QM/MM interface - Redmine #2706
As reported by Carsten Kutzner on the mailing list, building with gaussian fails because of
QMMrec=fr->qr is an invalid use of incomplete type in qm_gaussian.cpp, line 435.
(from redmine: issue id 2706, created on 2018-10-23 by acmnpv)
- Relations:
- relates #1934 (closed)
- relates #1899 (closed)
- Changesets:
- Revision e26e468f by Paul Bauer on 2018-10-24T19:07:36Z:
Update QM gaussian interface
The files had not been touched due to being hidden beneath
the QMMM flag and have thus started to rot.
Updated files and changed functions to reflect current status of the
rest of the code.
Fixes #2706
Change-Id: I2ecd24f3f85f36f704bbd5ba5df3c5faa6a7d6e5
- Revision 21f509ef by Paul Bauer on 2018-11-05T13:28:15Z:
Make QM/MM code always compile
Brought all the old interfaces back to a state where they can always
compile regardless of the build configuration, and give fatal errors
if used from a configuration that didn't support the method.
When configured, this should work as before, but we have no ability to
test that in Jenkins.
Added some necessary const correctness.
Did QM/MM preparation all in the same place, to simplify runner.cpp
Added deprecation status to release notes.
Refs #2706, #2569
Change-Id: I4a6566c60bfbf27a7b1916be1874b36987fb7da5