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pytest.ini
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pytest.ini
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[pytest]
markers =
asfe: part of the workflow for absolute solvation free energy calculation.
rsfe: part of the workflow for a relative solvation free energy calculation.
postprocessing: part of the postprocessing workflow.
rbfe: part of the workflow for a relative binding free energy calculation.
full_workflow: performs a complete free energy calculation
requires_charmm_installation: test requires CHARMM installation.
charmm: charmm test
restraints: All tests for restraints.py
restraints_unittest: Unittests for restraints.py. Requires openMM
restraints_integrationtest: Integration tests for restraints.py. Requires openMM