[molpro-user] Molpro 2012.1.13 installation comments

Scott Brozell srb at osc.edu
Thu May 15 07:12:36 BST 2014


This is my first installation experience with Molpro.
Here are three comments.

configure should fail or at least warn on missing input, but does not here:
./configure -batch -icc -ifort -blas -mpp -prefix /bla/molpro
Notice that -mppbase is absent; consequently MACROS in CONFIG does not 
contain MPI2 and a serial build is produced instead of a parallel one.

molpro-instguide does indicate on page iv that mppbase is required.
However, the above configure command emitted the correct parallel info,
so this is an easy mistake to make:
MPILIB=-I/usr/local/mvapich2/1.7-intel/include ...

The ultimate destination of molpro upon make install is not well documented.
INSTBIN is confusing and at least in some cases is ignored.
This sentence in molpro-instguide did not clearly define INSTBIN for me:
"5. configure prompts for the optional bin directory (INSTBIN) for linking MOLPRO."
It would be clearer to state the default behavior and how that can be 
overridden with INSTBIN; an example would be useful; INSTBIN is not well
named since i believe it is supposed to refer to the the whole installed
directory, ie, bin, doc, examples, lib, etc., and not just the bin 
subdirectory of that.

There is no option to configure to specify INSTBIN.  The environment
variable INSTBIN is ignored by ./configure -batch, and surprisingly, 
the ultimate destination is not the argument to -prefix but is the
argument to -prefix with PNAME appended, where PNAME is undocumented
and auto generated.

Is there an announcement mechanism for the release of new versions/patch levels ?
If not then i would welcome them on this list.
In addition, I do not see release notes which would help determine whether
updating was urgent.


More information about the Molpro-user mailing list