[Debichem-devel] RFS: libchemps2/1.4-1 -- spin-adapted DMRG for ab initio quantum chemistry

[Michael Banck]

Hi,

On Thu, Jun 18, 2015 at 02:55:55PM -0400, Sebastian Wouters wrote:
> Quite a few commits back, setup.py was configured by CMake to fill in the
> CheMPS2 version etc. from the CMake option list. Toon Verstraelen however
> changed it to make the python build independent from cmake as he found it
> unsatisfactory:
> https://github.com/SebWouters/CheMPS2/commit/af1870983ce1127664079c9b5f0d0f068bcce665
> .
> 
> As pkg-config is not by default installed on all systems (I don't know
> about mac either), I'm a bit reluctant to change it upstream.

Ok, fair enough.

Though I bet pkg-config is installed on more machines than cmake ;)

> There is however a proper way to handle both problems:
> 
> (1) HDF5_INCLUDE_DIRS for cmake can be externally specified. For example
> psi4 does this in
> https://github.com/psi4/psi4public/blob/master/cmake/ConfigChemps2.cmake .
> 
> If I give the option -DHDF5_INCLUDE_DIRS=/path/to/nowhere to cmake, and
> print the HDF5_INCLUDE_DIRS variable after every package is set,
> 
>     message( STATUS "HDF5_INCLUDE_DIRS = ${HDF5_INCLUDE_DIRS}" )
> 
> prints:
> 
>     HDF5_INCLUDE_DIRS = /path/to/nowhere;/usr/include
> 
> So how about we pass
> 
>     -DHDF5_INCLUDE_DIRS=/usr/include/hdf5/serial/
> 
> in the SID rules file and deprecate the hard-coded path
> /usr/include/hdf5/serial/ in CMakeLists.txt?

Sounds good, but note that at least during my testing, I also had to set
-L/usr/lib/.../hdf-serial as LDFLAGS so that the linker found the
library.

> (2) Likewise include paths for python can by specified by the CPATH
> variable.
> 
> So how about we use
> 
>     CPATH=../CheMPS2/include:/usr/include/hdf5/serial/
 
Ah neat, I didn't know that'd work.

> instead of the current CPATH=../CheMPS2/include in debian/rules and
> deprecate the hard-coded path /usr/include/hdf5/serial/ in setup.py?
 
Sure, that sounds like a good approach.

> I will update the installation instructions in the README.md and sphinx
> webpage accordingly in due time for people who wish to compile and install
> CheMPS2 themselves and who have non-default installation directories.
> 
> Let me know if you find this option satisfactory, and then I will adjust
> upstream & the git repo on alioth.

Yeah, I think that's fine.  In any case, it's your call as upstream - if
the installation instructions are clear, it should be no problem.


Michael