[ase-users] turbomole calculator

[Kondov, Ivan (SCC)]

Dear all,

previously we had some postings with issues regarding the Turbomole
calculator:
https://listserv.fysik.dtu.dk/pipermail/ase-developers/2017-January/003259.h
tml
https://gitlab.com/ase/ase/issues/84 

For some time I have been developing a version of the calculator which is
now in the branch:

https://gitlab.com/ikondov/ase/tree/tm-kit 

This version not only solves the issues above but also have enhanced
functionality making the Turbomole calculator work like the other
calculators, i.e. passing parameters as a dictionary with no rudimentary
file operations and no managing define-strings. For compatibility with the
current upstream version I have kept the define-string option. The
calculator has also many new property readers and restart capability.

I would be very thankful if there are volunteers who have Turbomole and are
willing to test. Some basic examples are in the directory
https://gitlab.com/ikondov/ase/tree/tm-kit/ase/test/turbomole. If anything
is missing, incorrect or broken, please let me know. 

Best regards,
Ivan

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