molds - Semi-empirical electronic structure and molecular dynamics

Property Value
Distribution Debian 10 (Buster)
Repository Debian Main i386
Package filename molds_0.3.1-1+b7_i386.deb
Package name molds
Package version 0.3.1
Package release 1+b7
Package architecture i386
Package type deb
Category science
License -
Maintainer Debichem Team <>
Download size 384.43 KB
Installed size 1.47 MB
MolDS is a semi-empirical electronic structure and molecular dynamics
Features includes:
* Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
* Excited States via Single Configuration Interaction (CIS)
* Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
* Pairwise Distance Directed Gaussian (PDDG) correction to PM3
* Single-Point, geometry optimization, Molecular Dynamics (MD),
Monte-Carlo (MC) and  Polymer Molecular Dynamics (RPMD) type of
MolDS currently ships parameters for the elements H, C, N, O, and S.


Package Version Architecture Repository
molds_0.3.1-1+b7_amd64.deb 0.3.1 amd64 Debian Main
molds - - -


Name Value
libboost-mpi1.67.0 -
libboost-serialization1.67.0 -
libboost-system1.67.0 -
libboost-thread1.67.0 -
libc6 >= 2.3.6-6~
libgcc1 >= 1:3.0
libgomp1 >= 4.9
liblapacke -
libopenblas-base -
libopenmpi3 -
libstdc++6 >= 5.2


Type URL
Binary Package molds_0.3.1-1+b7_i386.deb
Source Package molds

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install molds deb package:
    # sudo apt-get install molds




2014-10-26 - Michael Banck <>
molds (0.3.1-1) unstable; urgency=medium
* New upstream release.
* Acknowledge NMU.
* debian/patches/makefile_flags.patch: Updated.
* debian/patches/testsuite_output.patch: Updated, one hunk applied upstream.
* debian/patches/testsuite_output.patch: Fixed patch to not filter out
* debian/control (Standards-Version): Bumped to 3.9.6.
2014-08-09 - Matthias Klose <>
molds (0.3.0-3.1) unstable; urgency=medium
* Non-maintainer upload.
* Fix build failure with GCC 4.9 (Katsuhiko Nishimra). Closes: #746884.
2013-12-23 - Michael Banck <>
molds (0.3.0-3) unstable; urgency=low
* debian/control (Build-Depends): Added mpi-default-bin.
2013-12-23 - Michael Banck <>
molds (0.3.0-2) unstable; urgency=low
* debian/rules (CC): Reintroduced as mpicxx.
* debian/rules (override_dh_auto_test): Filter out warnings from OpenBLAS
rather than redirecting stderr to /dev/null.
* debian/patches/testsuite_output.patch: New patch, removes spurious "Max
Heap:" differences from output diffing.
2013-12-22 - Michael Banck <>
molds (0.3.0-1) unstable; urgency=low
* New upstream release (upstream tarball based on subversion revision 1586).
New features include:
- Hybrid MPI/OpenMP parallelization.
- GEDIIS algorithm added for geometry optimizations
- Mulliken population in excited states
- Unpaired electron population
* debian/patches/makefile_flags.patch: Updated.
* debian/control (Build-Depends): Added mpi-default-dev.
* debian/rules (CC): Removed.
* debian/control (Build-Depends): Added libboost-mpi-dev,
libboost-serialization-dev and libboost-thread-dev.
* debian/rules (override_dh_auto_build): Do not run depend target
* debian/rules (LIBS): Renamed to ...
* debian/rules (LIBSBASE): ... this.
* debian/rules (LIBSBASE): Added -lstdc++, -lm, -lmpi and -lmpi_cxx.
* debian/patches/lapacke_rpath.patch: Removed.
* debian/molds.install: Updated to renamed filename.
* debian/molds.links: New file, ship a compatibility symlink for the renamed
MolDS.out executable.
* debian/rules (override_dh_auto_clean): Remove test/temp.dat, if present.
* debian/rules (OMPI_MCA_orte_rsh_agent): New variable.
* debian/patches/makefile_flags.patch: Added -lboost_system to BOOST_LIBS
* debian/rules (override_dh_auto_test): Teporarily redirect stderr to
/dev/null to avoid very large amounts (> 1 million) of warnings from
OpenBLAS (see #684344).
* debian/molds.examples: New file, adding some test cases as exapmles.
2012-12-29 - Michael Banck <>
molds (0.2.0-1) unstable; urgency=low
* New upstream relesae (upstream tarball based on subversion revision 1157).
* debian/patches/makefile_flags.patch: Updated.
* debian/patches/lapacke_rpath.patch: Updated.
* debian/control (Build-Depends): Added libblas-dev.
* debian/rules (LIBS): New variable.
2012-08-19 - Michael Banck <>
molds (0.0~20120819-1) unstable; urgency=low
* Initial release (Closes: #685316).

See Also

Package Description
molly-guard_0.7.1_all.deb protects machines from accidental shutdowns/reboots
mom_0.5.12-1_all.deb Dynamically manage system resources on virtualization hosts
mon-client_1.2.0-2_all.deb modules for interfacing with the mon package
mon-contrib_1.0+dfsg-4_i386.deb contributed tools, monitors and alert for mon
mon_1.3.3-2_i386.deb monitor hosts/services/whatever and alert about problems
mona_1.4-17-1+b1_i386.deb theorem prover based on automata
monajat-applet_4.1-2_all.deb Islamic supplications tray applet
monajat-data_4.1-2_all.deb Islamic supplications database
monajat-mod_4.1-2_all.deb Islamic supplications console utility
monajat-screenlet_4.1-2_all.deb Islamic supplications screenlet
mongo-tools_3.4.14-4_i386.deb collection of tools for administering MongoDB servers
mongodb-dev_1.1.3-3_all.deb MongoDB C++ Driver (transitional package)
mongoose_5.4.0+dfsg-1_i386.deb graph partitioning tool that can quickly compute edge cuts (executable)
mongrel2-core_1.12.0-2_i386.deb programming language agnostic web server (binaries)
mongrel2-run_1.12.0-2_all.deb programming language agnostic web server