Adds Single point command
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
.