= Download and Redistribution = MoleCuilder is licensed under GPL v2. There are '''three options''' to obtain MoleCuilder: * install a few ''debian package''s, namely Qt, Qt3D, and molecuilder itself (see [#attachments 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 [https://trac.ins.uni-bonn.de/projects/CodePatterns/wiki/DownloadRedistribution CodePatterns] for debian package) * libboost-all (available from Ubuntu repositories) * !JobMarket * vmg (see [https://www.scafacos.de/ ScaFaCoS]) * levmar (see [wiki:LevMar 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 [wiki:Qt3D 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 cat >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 [/doxygen/install.html 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 [https://trac.ins.uni-bonn.de/projects/CodePatterns CodePatterns] is required, you can download a source archive [https://trac.ins.uni-bonn.de/projects/CodePatterns/wiki/DownloadRedistribution here]. A refactored version of [http://www.mpqc.org/ 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''').