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Version v1.6.0 integrates all other required packages except Qt
To allow for an easier installation of the debian package, MoleCuilder now integrates levmar, vmg, JobMarket, CodePatterns, LinearAlgebra, and MPQC as ThirdParty packages into its distributable tarball, i.e. these dependencies no longer need to be installed extra. The only extra dependence is Qt and Qt3D (the latter being unofficially provided under DownloadRedistribution).
This makes it easy to place MoleCuilder into e.g. a Docker container and have its molecuilder_poolworker sweat away on all those fragment calculations up in some cloud, see the attached Dockerfile. Moreover, JobMarket is now fully integrated, meaning that a distinct molecuilder_server process takes care of a host of poolworkers that can munch away on the calculations in parallel. These calculations naturally are provided by molecuilder acting as the controller in this server-worker-controller implementation.
Furthermore, the fitting of empirical potential has been significantly enhanced by combining each potential fit function (e.g. dihedral angle bond) with a distinct bond model. This allows to precisely match the bond model with suitable fragments and therefore obtain more general fits of the empirical potential parametrizations. In the upcoming version, this will also work with partial charges and then we will provide some examples.
