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

[Sebastian Wouters]

Dear debichem packaging team,

I'm a postdoc from Ghent University, working in ab initio quantum
chemistry. During my PhD, I have developed CheMPS2, a C++ library to
perform what is called "density matrix renormalization group" calculations:

   https://github.com/SebWouters/CheMPS2

Recently, CheMPS2 got incorporated - or is in the process of being
incorporated - into the following ab initio quantum chemistry packages:

   psi4 (http://www.psicode.org/)
   horton (http://theochem.github.io/horton/)
   pyscf (https://github.com/sunqm/pyscf)

psi4 is in the debian repository, and horton is currently under prerelease
revision and will be packaged soon. It would therefore be useful to have
CheMPS2 in the debian repository. Recently, I opened an intent to package
(ITP) and a request for sponsorship (RFS) for libchemps2:

   https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771112
   https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771372

My attempt to package it has been posted on:

   https://mentors.debian.net/package/libchemps2

Since you show interest in tools, packages, and codes for ab initio quantum
chemistry, would it be possible to review my package? If your findings are
positive, would it be possible to sponsor my library for the debian
repository?

Thank you for your time and answer!

Best regards,
Sebastian
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