These package managers are built around functional languages, which are used to create build recipes. Package managers, which aim at creating reproducible build environments, are Nix and Guix. This can only be guaranteed if one is able to reproduce the executable of the program. The later reproduction of scientific results that were obtained via a computer program requires not only to follow the computational procedure, but also the exact same version of the program. Another downside of container solutions is that they usually ship with numerous system libraries which need to be updated or reproduced in case of an image rebuild. This problem can in principle be solved by container solutions, such as docker or singularity, but only works as long as the container image is preserved. To rebuild an old version in exactly the same way, one needs also the exact states of all dependencies.
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As a consequence, an update of the operating system or any other dependency may quietly break the software package and eventually make a rebuild necessary.Īnother issue that arises from such a manual build strategy is the fact that scientific results cannot be exactly reproduced. A major problem with such an approach is that the program package will depend on operating system libraries, unless it has been linked completely statically. Such a manual installation is in general hard to replicate, unless its preparation and the use of configuration flags has been meticulously documented. This process can be time-consuming and complex, especially when it has to be carried out for multiple programs.
Open-source quantum chemistry program packages are usually compiled manually on a work station, single compute node, or a high-performance computing system.
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