Ensure _'s in WB97x_D3 don't cause problems

exalearn · Jan 18, 2024 · 1c9d3c2 · 1c9d3c2
1 parent b9e5a3a
commit 1c9d3c2
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diff --git a/examol/simulate/ase/__init__.py b/examol/simulate/ase/__init__.py
@@ -174,7 +174,7 @@ def create_configuration(self, name: str, xyz: str, charge: int, solvent: str |
             }
         elif name.startswith('cp2k_'):
             # Get the name the basis set
-            xc_name, basis_set_id = name.rsplit('_', 2)[-2:]
+            xc_name, basis_set_id = name[5:].rsplit('_', 1)
             xc_name = xc_name.upper()
 
             # Determine the proper basis set, pseudopotential, and method

diff --git a/tests/simulation/test_ase.py b/tests/simulation/test_ase.py
@@ -78,6 +78,14 @@ def test_cp2k_configs(tmpdir, strc):
     assert 'GAPW' in config['kwargs']['inp']
     assert Path(config['kwargs']['basis_set_file']).is_file()
 
+    # With wb97x-d3
+    config = sim.create_configuration('cp2k_wb97x_d3_tzvpd', strc, charge=1, solvent=None)
+    assert config['kwargs']['cutoff'] == 600 * units.Ry
+    assert config['kwargs']['charge'] == 1
+    assert config['kwargs']['uks']
+    assert 'GAPW' in config['kwargs']['inp']
+    assert Path(config['kwargs']['basis_set_file']).is_file()
+
     # With an undefined basis set
     with raises(AssertionError):
         sim.create_configuration('cp2k_blyp_notreal', strc, charge=1, solvent=None)