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Rename json to json_qcschema
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@tovrstra
tovrstra committed Jul 5, 2024
1 parent f520645 commit c01bfbb
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Showing 2 changed files with 22 additions and 22 deletions.
2 changes: 1 addition & 1 deletion iodata/formats/json.py → iodata/formats/json_qcschema.py
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Original file line number Diff line number Diff line change
Expand Up @@ -576,7 +576,7 @@
__all__ = ()


PATTERNS = ["*.json"]
PATTERNS = []


@document_load_one(
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42 changes: 21 additions & 21 deletions iodata/test/test_json.py → iodata/test/test_json_qcschema.py
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Original file line number Diff line number Diff line change
Expand Up @@ -63,10 +63,10 @@ def test_qcschema_molecule(filename, atnums, charge, spinpol, geometry, nwarn):
"""Test qcschema_molecule parsing using manually generated files."""
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_molecule:
if nwarn == 0:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
else:
with pytest.warns(LoadWarning) as record:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
assert len(record) == nwarn

np.testing.assert_equal(mol.atnums, atnums)
Expand Down Expand Up @@ -109,7 +109,7 @@ def test_molssi_qcschema_molecule(filename, atnums, charge, spinpol, nwarn):
as_file(files("iodata.test.data").joinpath(filename)) as qcschema_molecule,
pytest.warns(LoadWarning) as record,
):
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")

np.testing.assert_equal(mol.atnums, atnums)
assert mol.charge == charge
Expand Down Expand Up @@ -139,7 +139,7 @@ def test_passthrough_qcschema_molecule(filename, unparsed_dict):
as_file(files("iodata.test.data").joinpath(filename)) as qcschema_molecule,
pytest.warns(LoadWarning) as record,
):
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")

assert mol.extra["molecule"]["unparsed"] == unparsed_dict
assert len(record) == 1
Expand Down Expand Up @@ -172,15 +172,15 @@ def test_inout_qcschema_molecule(tmpdir, filename, nwarn):
"""Test that loading and dumping qcschema_molecule files retains all data."""
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_molecule:
if nwarn == 0:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
else:
with pytest.warns(LoadWarning) as record:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
assert len(record) == nwarn
mol1 = json.loads(qcschema_molecule.read_bytes())

fn_tmp = os.path.join(tmpdir, "test_qcschema_mol.json")
dump_one(mol, fn_tmp)
dump_one(mol, fn_tmp, fmt="json_qcschema")

with open(fn_tmp) as mol2_in:
mol2 = json.load(mol2_in)
Expand All @@ -205,12 +205,12 @@ def test_inout_molssi_qcschema_molecule(tmpdir, filename):
"""Test that loading and dumping qcschema_molecule files retains all relevant data."""
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_molecule:
with pytest.warns(LoadWarning) as record:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
mol1_preproc = json.loads(qcschema_molecule.read_bytes())
assert len(record) == 1

fn_tmp = os.path.join(tmpdir, "test_qcschema_mol.json")
dump_one(mol, fn_tmp)
dump_one(mol, fn_tmp, fmt="json_qcschema")

with open(fn_tmp) as mol2_in:
mol2 = json.load(mol2_in)
Expand Down Expand Up @@ -241,10 +241,10 @@ def test_inout_molssi_qcschema_molecule(tmpdir, filename):
def test_ghost(tmpdir):
source = files("iodata.test.data").joinpath("water_cluster_ghost.json")
with as_file(source) as qcschema_molecule:
mol = load_one(str(qcschema_molecule))
mol = load_one(str(qcschema_molecule), fmt="json_qcschema")
np.testing.assert_allclose(mol.atcorenums, [8, 1, 1, 0, 0, 0, 0, 0, 0])
fn_tmp = os.path.join(tmpdir, "test_ghost.json")
dump_one(mol, fn_tmp)
dump_one(mol, fn_tmp, fmt="json_qcschema")
with open(fn_tmp) as mol2_in:
mol2 = json.load(mol2_in)
assert mol2["real"] == [True] * 3 + [False] * 6
Expand All @@ -267,7 +267,7 @@ def test_qcschema_input(filename, explicit_basis, lot, obasis_name, run_type, ge
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input:
try:
with pytest.warns(LoadWarning):
mol = load_one(str(qcschema_input))
mol = load_one(str(qcschema_input), fmt="json_qcschema")
assert mol.lot == lot
if obasis_name:
assert mol.obasis_name == obasis_name
Expand Down Expand Up @@ -295,7 +295,7 @@ def test_passthrough_qcschema_input(filename, unparsed_dict, location):
as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input,
pytest.warns(LoadWarning),
):
mol = load_one(str(qcschema_input))
mol = load_one(str(qcschema_input), fmt="json_qcschema")

assert mol.extra[location]["unparsed"] == unparsed_dict

Expand All @@ -316,15 +316,15 @@ def test_inout_qcschema_input(tmpdir, filename, nwarn):
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input:
if nwarn == 0:
with pytest.warns(LoadWarning):
mol = load_one(str(qcschema_input))
mol = load_one(str(qcschema_input), fmt="json_qcschema")
else:
with pytest.warns(LoadWarning) as record:
mol = load_one(str(qcschema_input))
mol = load_one(str(qcschema_input), fmt="json_qcschema")
assert len(record) == nwarn
mol1 = json.loads(qcschema_input.read_bytes())

fn_tmp = os.path.join(tmpdir, "test_input_mol.json")
dump_one(mol, fn_tmp)
dump_one(mol, fn_tmp, fmt="json_qcschema")

with open(fn_tmp) as mol2_in:
mol2 = json.load(mol2_in)
Expand Down Expand Up @@ -355,10 +355,10 @@ def test_qcschema_output(filename, lot, obasis_name, run_type, nwarn):
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_output:
if nwarn == 0:
with pytest.warns(LoadWarning):
mol = load_one(str(qcschema_output))
mol = load_one(str(qcschema_output), fmt="json_qcschema")
else:
with pytest.warns(LoadWarning) as record:
mol = load_one(str(qcschema_output))
mol = load_one(str(qcschema_output), fmt="json_qcschema")
assert len(record) == nwarn

assert mol.lot == lot
Expand All @@ -382,7 +382,7 @@ def test_bad_qcschema_files(filename, error):
as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input,
pytest.raises(error),
):
load_one(str(qcschema_input))
load_one(str(qcschema_input), fmt="json_qcschema")


INOUT_OUTPUT_FILES = [
Expand All @@ -396,11 +396,11 @@ def test_inout_qcschema_output(tmpdir, filename):
"""Test that loading and dumping qcschema_molecule files retains all data."""
with as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input:
with pytest.warns(LoadWarning):
mol = load_one(str(qcschema_input))
mol = load_one(str(qcschema_input), fmt="json_qcschema")
mol1 = json.loads(qcschema_input.read_bytes())

fn_tmp = os.path.join(tmpdir, "test_input_mol.json")
dump_one(mol, fn_tmp)
dump_one(mol, fn_tmp, fmt="json_qcschema")

with open(fn_tmp) as mol2_in:
mol2 = json.load(mol2_in)
Expand Down

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