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Resolving python version dependency of q-point generation

Paul Erhartrequested to merge
209-resolve-py3.9-py310-inconsistency into master

As discussed in #209 (closed) the outcome of tests/test_integration.py::test_integration_static_structure_factor is dependent on the python version. The analysis in #209 (closed) shows that this behavior is due to differences in the sorting of the q-points in get_spherical_qpoints that are caused by small numerical differences. To fix this behavior in this MR, the sorting of the q-points is removed. This requires a slight change to the pruning logic as well.

Changes

  • removed sorting of q-points in get_spherical_qpoints
  • updated logic for pruning
  • added test for q-point values
  • updated test_integration_static_structure_factor
Edited by Paul Erhart

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