Debian TODO for NWChem
======================

1. Replace NWChem internal blas/lapack code with linking to standard
refblas/lapack or ATLAS libraries.  Currently, the amd64 packages result in
testsuite failures due to crashes in ARMCI/Global Arrays (GA) for lapack calls
when linked against external linear algebra libraries.

2. Replace NWChem internal ARMCI/GA libraries with linking to
external (to be packaged) GA libraries.  For NWChem-6.1, GA-5.1 is used, which
has not been released upstream yet as of the initial package upload.

3. Reintroduce use of scalapack.  Building with scalapack and linking to the
libraries has been disabled in nwchem_6.1-1.

4. Investigage testsuite failure in amd64.  The test "mcscf_ch2" is failing for
nwchem_6.1-1 on amd64 by apparently calculating wrong gradients and resulting
in a non-converging geometry optimization which aborts after the maximum number
of steps (20).

5. Add python support.  NWChem can be built with python support, this should be
switched on at some point.
