[Debichem-devel] Bug#897492: Bug#897492: what are you building?

[Michael Banck]

Hi Lori,

On Mon, May 14, 2018 at 11:18:43AM -0400, Lori Burns wrote:
> * What version of psi4 are you trying to build? 

This should be 1.1.

> Apparently not a git clone, so I can’t see the version info. If it’s
> 1.1, then the pybind11 2.2 that you’re using absolutely won’t work (I
> hadn’t added EXACT to `find_package(pybind11 2.0 EXACT REQUIRED)`
> then). Moreover, no pb11 2.0 _package_ will work (unless yours was
> built with CMake, not pip) and you just have to let psi4 build system
> pull and build its own. 

Back when 1.1. was introduced to Debian/Ubuntu, pybin11-2.0 was the
current version and yes, it seems like they were built with cmake, but I
didnt' dig very deep into this.

In the meantime, it appears that pybind11 got updated to 2.2.

> If it’s current master you’re trying to build, pb11 is set at 2.2.3.
> If it’s current master you’re building, though, be advised that the
> minimal dependencies are libint 1.2, gau2grid
> (https://github.com/dgasmith/gau2grid
> <https://github.com/dgasmith/gau2grid>), and libxc (4.0 now, but still
> forked (https://github.com/psi4/libxc <https://github.com/psi4/libxc>
> note the non-master branch). I don’t see any trace of gau2grid in the
> posted build log.

Thanks for the heads-up. It looks like psi4-1.2 is coming out RSN? So
we'll just switch to that then; I was going to try building the RC, but
didn't have time yet.

In any case, 
 
> * Why all the boost libs? Psi4 abandoned boost late 2016 (well before
> 1.1).

I see, we'll drop them then. I checked the psi4-1.1 release notes and it is
mentioned there in passing, but it's not very obvious to bystanders.
Missing build dependencies are obviously easy to figure out, but
deprecated ones are less likely to be noticed.
 
> * For production, libint should probably be built with MAX_AM_ERI = 6.

Ok.


Michael