WIP: Interactive handling of Turbomole's define
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
optionsuse
andhcore
-
Cover full range of UHF / multiplicity settings -
Results checking for existing tests?
-
-
Extend docs
Edited by Shahriar Heidrich