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…n_string and update methods
…uctures are now saved in a dedicated file together with the energies
…d structures to a dedicated file while using RDKit
* the commandline can be anything that ORCA understand * chargemult should be self explaning * nprocs have to be 1 for the forcefields as they are not parallelized, otherwise they can be whatever you like * memory is entered per processor and in MB * orca_call needs the whole path to ORCA if you plan to run it in parallel, otherwise it can be "orca" if your bash knows what do to with it
…try optimization steps. Added a check for convergence. Minor style changes.
…rgemult, nprocs and optsteps (needed by the Orca wrapper)
Adding a new functionality: a wrapper for ORCA.
…unction reading fromt the parameterfile
… reading from the input file
…the new feature branch.
…m the inside of the check geometry function to allow for global use.
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