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Skip tests if tLEaP is missing.
1 parent 94d01b4 commit 3cac249

2 files changed

Lines changed: 9 additions & 1 deletion

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tests/Parameters/test_parameters.py

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -169,7 +169,7 @@ def test_smiles_stereo():
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assert rdmol0_smiles == rdmol1_smiles
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# This test is currently skipped since it fails with AnteChamber verssion
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# This test is currently skipped since it fails with AnteChamber version
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# 24.0 and above and there is no way to query the version number from
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# the command-line. (The version output has been removed.)
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@pytest.mark.skipif(
@@ -210,6 +210,10 @@ def test_broken_sdf_formal_charge():
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assert isclose(charge.value(), 0.0, abs_tol=1e-6)
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@pytest.mark.skipif(
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has_tleap is False,
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reason="Requires AmberTools and tLEaP to be installed.",
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)
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def test_ff19SB():
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"""
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Test that the ff19SB force field can be used to parameterise a molecule.

tests/Sandpit/Exscientia/Parameters/test_parameters.py

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -215,6 +215,10 @@ def test_broken_sdf_formal_charge():
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assert isclose(charge.value(), 0.0, abs_tol=1e-6)
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@pytest.mark.skipif(
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has_tleap is False,
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reason="Requires AmberTools and tLEaP to be installed.",
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)
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def test_ff19SB():
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"""
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Test that the ff19SB force field can be used to parameterise a molecule.

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