Package: lammps Severity: wishlist lammps has an optional feature to generate irreducible q-points set via spglib, which is now packaged in Debian. I attach a patch to enable this feature. lammps must build-depend on libsymspg-dev in order to use it.
Best, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325 LT-10257 Vilnius, Lithuania
Description: link against libsymspg-dev to provide the functionality to produce irreducible q-points with spglib. Author: Andrius Merkys <andrius.mer...@gmail.com> --- a/tools/phonon/Makefile +++ b/tools/phonon/Makefile @@ -16,9 +16,9 @@ # spglib 1.8.2, used to get the irreducible q-points # if UFLAG is not set, spglib won't be used. -# UFLAG = -DUseSPG -# SPGINC = -I/opt/libs/spglib/1.8.2/include -# SPGLIB = -L/opt/libs/spglib/1.8.2/lib -lsymspg +UFLAG = -DUseSPG +SPGINC = +SPGLIB = -lsymspg # if spglib other than version 1.8.2 is used, please # modify file phonon.cpp, instruction can be found by searching 1.8.2
