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Tests needed for ensemble runs

Open ye-luo opened this issue 7 years ago • 5 comments

ye-luo avatar Oct 10 '18 16:10 ye-luo

Due to the MPI dependencies it is worth checking both an ensemble spline basis run and an ensemble Gaussian basis run.

prckent avatar Oct 10 '18 16:10 prckent

I just did a run with 4 MPI. The ensemble job contains one Gaussian and one Spline calculation inside and now it works with #1104

ye-luo avatar Oct 10 '18 17:10 ye-luo

Please add to the test system. If the test is crash or not, this is fast.

prckent avatar Oct 10 '18 17:10 prckent

Partially addressed by #4091

prckent avatar Jul 02 '22 14:07 prckent

Still needed:

  1. Statistical checks of results
  2. ~LCAO case~ #4093

prckent avatar Jul 02 '22 15:07 prckent