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If constrains are set in the refinement step now the same constrains are set in the postprocess via the usage of xtb with orca as a driver.#145

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jonathan-schoeps merged 8 commits into
grimme-lab:mainfrom
jonathan-schoeps:dev/orca_constrain
Jan 7, 2026
Merged

If constrains are set in the refinement step now the same constrains are set in the postprocess via the usage of xtb with orca as a driver.#145
jonathan-schoeps merged 8 commits into
grimme-lab:mainfrom
jonathan-schoeps:dev/orca_constrain

changed the test_orca.py testsuite to match the test_xtb.py tests

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