Package: mopac Version: 22.0.6+dfsg-1+b1 Severity: wishlist X-Debbugs-Cc: nbeh...@yahoo.com
Dear Maintainer, apparently, the currently available package about MOPAC 22.0.6 does not yet include the program's utility `mopac-makpol`. For future releases maintained by DebiChem, I would like to suggest its addition. To quote one of the developers, "MAKPOL is performing a structural transformation - it is unfolding the periodic unit cell of a crystal into a supercell - which isn't too complicated, but not something that OpenBabel can do at the moment as far as I'm aware. MAKPOL is much simpler than MOPAC and PARAM and may eventually be replaced by a Python script."[1] A dedicated web page briefly outlines its functionality,[2] and provides a compiled executable for Microsoft Windows.[3] Else, the GUI based installer for Linux the project distributes offers it as a non mandatory extra.[4] With best regards, Norwid Behrnd [1] https://github.com/openmopac/mopac/issues/173#issuecomment-1713917483 [2] http://openmopac.net/manual/makpol.html [3] http://openmopac.net/manual/makpol.zip [4] https://github.com/openmopac/mopac/releases -- System Information: Debian Release: trixie/sid APT prefers testing APT policy: (500, 'testing') Architecture: amd64 (x86_64) Foreign Architectures: i386 Kernel: Linux 6.4.0-4-amd64 (SMP w/4 CPU threads; PREEMPT) Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8), LANGUAGE not set Shell: /bin/sh linked to /usr/bin/dash Init: systemd (via /run/systemd/system) LSM: AppArmor: enabled Versions of packages mopac depends on: ii libblas3 [libblas.so.3] 3.11.0-2 ii libc6 2.37-7 ii libgcc-s1 13.2.0-2 ii libgfortran5 13.2.0-2 ii libgomp1 13.2.0-2 ii liblapack3 [liblapack.so.3] 3.11.0-2 ii libopenblas0-pthread [liblapack.so.3] 0.3.23+ds-3 mopac recommends no packages. mopac suggests no packages. -- no debconf information