[Debichem-devel] Bug#1051716: mopac-makpol apparently not yet packaged

[Norwid Behrnd]

Package: mopac
Version: 22.0.6+dfsg-1+b1
Severity: wishlist
X-Debbugs-Cc: nbehrnd at 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