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

[Lori Burns]

Glad to help patch up bugs, but I want to make sure we’re on the same page.

* What version of psi4 are you trying to build? 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. 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.

* Why all the boost libs? Psi4 abandoned boost late 2016 (well before 1.1).

* For production, libint should probably be built with MAX_AM_ERI = 6.


Blindly (no git) accepting release version: 1.1+zzzzzzz (recorded)
1.1 {} zzzzzzz 1.1.0.0  release 1.1 <-- 1.1+zzzzzzz

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