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Turbomoleio v1.0.0
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@davidwaroquiers davidwaroquiers released this 07 Jul 13:06
v1.0.0
8c958b3

This is the first official release of turbomoleio.

The main features of turbomoleio include:

  • generation of the input files with the execution of define based on a set of parameters,
  • an interface for several of the files generated by TURBOMOLE, like for example the control and energy files,
  • the MoleculeSystem, an object that can be used for reading and generating coord files, based on the pymatgen Molecule object,
  • parsing of output (logs) files of TURBOMOLE calculations (currently: dscf, ridft, grad, escf, egrad, rdgrad, relax, statpt, aoforce, jobex).
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