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Save diatomic example data to working directory - #75
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Fixes #64. In examples/generate_diatomic.py, MolecularData instances were created without specifying data_directory, causing them to default to openfermion.config.DATA_DIRECTORY (located within the installed openfermion package). In read-only or system installations, running the example raised PermissionError when run_pyscf and molecule.save() attempted to write HDF5 data into the package directory. This change: - Sets data_directory = os.getcwd() in examples/generate_diatomic.py and passes it to MolecularData calls so output is written to the working directory. - Removes redundant explicit molecule.save() calls since run_pyscf saves by default. - Adds an integration test in openfermionpyscf/tests/_run_pyscf_test.py verifying generate_diatomic.py runs and saves files to the working directory even when DATA_DIRECTORY is read-only.
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Summary
Fixes #64.
When running
examples/generate_diatomic.py,MolecularDatainstances were created without specifyingdata_directory. Consequently,MolecularDatadefaulted toopenfermion.config.DATA_DIRECTORY(which points totesting/datainside the installedopenfermionpackage). In read-only or system environments (e.g./usr/local/lib/python3.X/site-packages),run_pyscfandmolecule.save()raisedPermissionError: [Errno 13] Permission denied.Changes
examples/generate_diatomic.py:data_directory = os.getcwd()and pass it to bothMolecularData(...)calls so output is written to the local working directory.molecule.save()calls sincerun_pyscf()already saves by default.openfermionpyscf/tests/_run_pyscf_test.py:test_generate_diatomic()regression test to verify thatexamples/generate_diatomic.pyexecutes and writes 32.hdf5files to the working directory even whenDATA_DIRECTORYis unwritable (0o555).Testing
pytest -v(6 passed in 19.91s).Temporarily omitting
data_directoryfromgenerate_diatomic.pycausedtest_generate_diatomicto fail withPermissionError: [Errno 13] Permission denied.