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Pass save=False to run_pyscf() in generate_molecular_hamiltonian() so transient MolecularData objects do not write .hdf5 files to openfermion's DATA_DIRECTORY. Update test_run_pyscf() to use pytest's tmp_path fixture and remove the unused module-level MolecularData object. Fixes #65.
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Summary
Fixes #65.
This PR prevents tests and transient calculations from attempting to write
.hdf5files into OpenFermion's default data directory (openfermion.config.DATA_DIRECTORY). When OpenFermion is installed in a read-only system location (e.g. system site-packages), tests previously failed withPermissionError.Changes
generate_molecular_hamiltonian(): passsave=Falsetorun_pyscf()so generating an InteractionOperator does not write molecular data to disk.tests/_run_pyscf_test.py: scopetest_run_pyscf(tmp_path)using pytest'stmp_pathfixture fordata_directory, remove the unused globalmoleculedefinition, and assert that the.hdf5file is written to the temporary directory.Testing
Verified with pytest both with
DATA_DIRECTORYmarked read-only (chmod a-w) and normal permissions:5 passed in 5.00s