Download and Redistribution

MoleCuilder is licensed under GPL v2.

There are three options to obtain MoleCuilder:

• install a few debian packages, namely Qt, Qt3D, and molecuilder itself (see attachments at the very bottom of the page).
• download upstream tarball and compile everything by yourself
• use a docker image

Debian package

Ubuntu 18.04 packages (.deb) are being provided here for convenience.

Note that since version v1.6.0 of MoleCUilder, the following dependencies are contained in the debian package already:

• codepatterns (see ​CodePatterns for debian package)
• libboost-all (available from Ubuntu repositories)
• JobMarket
• vmg (see ​ScaFaCoS)
• levmar (see LevMar)

The following dependencies still need to be met by you, i.e. before installing the molecuilder package itself.

• libqt4 (available from Ubuntu repositories)
• libqt-3d (see Qt3D)

Finally, download the latest molecuilder_...-1_amd64.deb (fill in the version for ...) from the attachments and install by

sudo dpkg -i molecuilder_...-1_amd64.deb

Then, molecuilder and molecuildergui are available at /usr/bin.

If something crashes …

If you get a crash and want to have some idea why (or would like to the inform the developer), you need to install debugging symbols. These are available in the attachments as another debian package molecuilder-dbg_...-1_amd64.deb that you install in the same way as the main package. Due to size constraints (of this TRAC) the archive is split, please join as follows

cat <molecuilder-dbg_...-1_amd64.deb.00 >molecuilder-dbg_...-1_amd64.deb
cat <molecuilder-dbg_...-1_amd64.deb.01 >>molecuilder-dbg_...-1_amd64.deb

and finally compare against this sha256 hash: 52843c3113351830c6eb89d425efb311fb08b2396b8cea6809406dabc1973b3f.

Compile everything yourself

A tarball of the source code of the current version is made available here below.

Compiling is expained here. Note that you might still want to install several of the above dependencies such that only compilation of molecuilder is necessary. For this you need the "..-dev" packages as well when available. In principle, you can follow the source:docker/Dockerfile​ where the following steps are done:

1. install boost 1.69,
2. install all necessary dependencies, relative to Ubuntu 18.04,
3. unpack the molecuilder source tarball,
4. Configure and make, make install.

Note that in there we use a so-called multi-stage build: The first stage builds boost, the second stage builds molecuilder, the third stage just copies all compiled libraries and executables from the first two stages and only installs what is necessary to run the executables.

Using a docker image

The docker image is available at ​https://hub.docker.com/r/frederikheber/molecuilder.

Further notes

In the attachments also the user guide (in contrast to this wiki here or the Doxygen documentation in the source code meant for the developer) is available.

Note that ​CodePatterns is required, you can download a source archive ​here.

A refactored version of ​MPQC 2.3.1 is provided to overcome the to many open pipes/bad alloc failure when used for calculating fragment energies with MoleCuilder. Note that this version is provided as is and comes with absolutely no warranty. Note also that the original MPQC comes under LGPL/GPL licence. Hence, the source code is provided here and has to be compiled prior to use (similar to molecuilder with three steps: configure, make, and make install, also try out make check).