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Save diatomic example data to working directory #75

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9 changes: 5 additions & 4 deletions examples/generate_diatomic.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,6 +39,7 @@
run_ccsd = 1
run_fci = 1
verbose = 1
data_directory = os.getcwd()

# Run Diatomic Curve
for spacing in spacings:
Expand All @@ -49,7 +50,8 @@
basis,
multiplicity,
charge,
description)
description,
data_directory=data_directory)

molecule = run_pyscf(molecule,
run_scf=run_scf,
Expand All @@ -58,7 +60,6 @@
run_ccsd=run_ccsd,
run_fci=run_fci,
verbose=verbose)
molecule.save()

# Run Li H single point
description = "1.45"
Expand All @@ -68,7 +69,8 @@
basis,
multiplicity,
charge,
description)
description,
data_directory=data_directory)

molecule = run_pyscf(molecule,
run_scf=run_scf,
Expand All @@ -77,4 +79,3 @@
run_ccsd=run_ccsd,
run_fci=run_fci,
verbose=verbose)
molecule.save()
33 changes: 33 additions & 0 deletions openfermionpyscf/tests/_run_pyscf_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,8 +14,11 @@
from __future__ import absolute_import

import os
import runpy

import openfermion.chem.molecular_data
from openfermion.chem import MolecularData
import openfermion.config
from openfermionpyscf import run_pyscf
from openfermionpyscf import PyscfMolecularData

Expand Down Expand Up @@ -58,3 +61,33 @@ def test_run_pyscf_without_save(tmp_path):
run_scf=True)
assert isinstance(new_mole_saved, PyscfMolecularData)
assert os.path.exists(f'{new_mole_saved.filename}.hdf5')


def test_generate_diatomic(tmp_path, monkeypatch):
"""Verify generate_diatomic.py saves files to the working directory."""
readonly_dir = tmp_path / 'readonly_data'
readonly_dir.mkdir()
readonly_dir.chmod(0o555)

work_dir = tmp_path / 'work'
work_dir.mkdir()

example_path = os.path.abspath(
os.path.join(os.path.dirname(__file__), '..', '..', 'examples',
'generate_diatomic.py'))

try:
monkeypatch.setattr(openfermion.chem.molecular_data, 'DATA_DIRECTORY',
str(readonly_dir))
monkeypatch.setattr(openfermion.config, 'DATA_DIRECTORY',
str(readonly_dir))
monkeypatch.chdir(work_dir)

runpy.run_path(example_path, run_name='__main__')

assert (work_dir / 'H2_sto-3g_singlet_0.7414.hdf5').exists()
assert (work_dir / 'H1-Li1_sto-3g_singlet_1.45.hdf5').exists()
assert len(list(work_dir.glob('*.hdf5'))) == 32
assert not list(readonly_dir.iterdir())
finally:
readonly_dir.chmod(0o755)
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