Patch tests for compatibility with xtb 6.4.X

[jan-janssen]

Description

With xtb 6.3.3 the tests work fine but with 6.4.1 they failed with the following error message:

>       assert approx(atomic_result.properties.scf_dipole_moment, abs=thr) == dipole_moment
E       assert approx([0.33451151977076465 ± 1.0e-07, -1.0701017905608206 ± 1.0e-07, -1.229921234359929 ± 1.0e-07]) == array([ 0.3345064 , -1.07009252, -1.22991954])
E         +approx([0.33451151977076465 ± 1.0e-07, -1.0701017905608206 ± 1.0e-07, -1.229921234359929 ± 1.0e-07])
E         -array([ 0.3345064 , -1.07009252, -1.22991954])

../_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_place/lib/python3.9/site-packages/xtb/qcschema/test_qcschema.py:73: AssertionError
=========================== short test summary info ============================
FAILED qcschema/test_qcschema.py::test_gfn2xtb_energy - assert approx([0.3345...
======================== 1 failed, 29 passed in 10.16s =========================

The issue appeared during building the conda package: conda-forge/xtb-python-feedstock#12

Changelog description

I updated the tests to included the updated values from xtb 6.4.1.

Status

[awvwgk]

Needs #62 and #61 to get the repo working again