Francesca L. Bleken comments

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                                            Francesca L. Bleken

SCF parallelization with xTB Hamiltonian

Has this been solved? I also experience problems with parallell performance when runnin xTB

Ontologise the relations used in a collection

Isn't putting definining dm as prefix enough?

Ontologise the relations used in a collection

Seems right for me.

Add tests to the triplestore subpackage

Tests for all the functions in the triplestore must be implemented. Currently add_triples, remove, query, triples, remove, serialize and update do not have any tests.

Cost function arguments

Should we also give user defined costs as a optional argument?

No identification of error in datamodel

An example. If you do not have need for "dimensions" (all dims are 1), then it is still needed to have an empty list for "dimensions". If it is missing,...