[molpro-user] Molpro 2012.1.13 installation comments

Andy May MayAJ1 at cardiff.ac.uk
Fri Jun 6 09:05:21 BST 2014


Thanks for the comments.

1. I agree that it can be easy to omit -mppbase (or instead a -auto 
option), a check has been put in and will pushed out in the next updates 
(2012.1.1 and 2010.1.42). I should mention that in future Molpro 
versions a new configure based on autoconf will be used where the 
information in -mpp, -mppbase and -auto* options have been merged into a 
single unified option.

2. The intention of -prefix option is to be able to give a top-level 
directory under which Molpro will install in a uniquely named directory. 
So for example one can specify '-prefix /opt/molpro' to both 2010.1 and 
2012.1 and after 'make install' find:


(in a similar way to which many compilers allow you to have >1 version 
installed). To run you then need to use:


or setup PATH to include this.

The INSTBIN variable is an alternative to setting up PATH, eg. 
specifying INSTBIN=/usr/local/bin will essentially do:

ln -s /opt/molpro/molpros_2012_1_Linux_x86_64_i8/bin/molpro 

after installing. It's prompted for when installing from binary since 
it's more likely that a binary user will just want one version on the 
system and that it should be in the default PATH. If you want to set it 
during configure for a source code install you can use:

-var INSTBIN=/my/path

3. We have now implemented some release notes. They are automatically 
generated by extracting any mention of a bug from the commit messages 
that comprise any update (the commit messages themselves are generally 
not helpful). After logging into the Molpro website there is now a link 
below the 'Download' choice to the release notes. Although mostly auto 
generated, anything significant will also be added manually.

In terms of announcing updates we currently don't do this, but are 
thinking about it. If you have any thoughts on the best method to do 
this please let us know.

Best wishes,


On 15/05/14 07:12, Scott Brozell wrote:
> Hi,
> This is my first installation experience with Molpro.
> Here are three comments.
> 1.
> 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 ...
> parallel=mvapich
> 2.
> 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.
> 3.
> 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.
> thanks,
> scott
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