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Adds Single point command

Ole Osterthun requested to merge single_point into develop

This introduces as a new feature the command molr spinput, which generates an input file for a single point calculation in the current directory. It is important that this directory also contains the successful optimization files.

Files will either be named by user defined basenames via the -j flag or based on the chosen functional and basis set, e.g. a BP86/DEF2-QZVPP calculation would be named bp86qzvpp.

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