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WIP: Interactive handling of Turbomole's define

Shahriar Heidrich requested to merge smheidrich/ase:interactive_define into master

Cf. #735 (comment 418875942)

Currently requires the proof-of-concept pexpect-based define interface to be (manually) installed as a separate package, but the plan is to copy its code over into ASE once it's cleaned up and fully-featured (would just prefer to have it as a separate package while testing for more focused and faster CI runs).

To-Dos:

  • Finish underlying define interface
    • Implement define_str
    • Implement hcore guess
    • Implement use guess
    • Implement restart functionality
    • Clean up / refactor
  • Copy proof-of-concept package contents into ASE
  • Extend ASE's Turbomole tests a bit
    • Add test that uses initial guess options use and hcore
    • Cover full range of UHF / multiplicity settings
    • Results checking for existing tests?
  • Extend docs
Edited by Shahriar Heidrich

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