mode selective MS_RESTART patch
Toon.Ver... at UGent.be
Fri Nov 5 10:07:01 CET 2010
Would someone care to take a look at (and possibly commit) the attached patch?
I always have troubles with the mode selective regression tests when coding in
Fist. The output seems to be very sensitive to numerical changes.
I tried to understand a bit how the mode selective tests work, and noticed
that the MS_RESTART file is always written by these tests. It is used by some
of the other tests. The file name does not include a project name or anything.
Just to reduce confusion, the attached patch adds a PRINT%MS_RESTART section
to control this output and introduces a proper file name. The related tests
are also updated in the patch.
Dr. ir. Toon Verstraelen
Center for Molecular Modeling
Tel: +32 9 264 65 56
E-mail: Toon.Ver... at UGent.be
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