ij

.github/workflows/CI.yml

@@ -339,6 +339,91 @@ jobs:
         EOF
         python labelfailH.py
 
+    - name: Misc I
+      run: |
+        cat > labelfailI.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataI.msgpack": atin.serialize("msgpack-ext")}
+        with qcng.util.temporary_directory(suffix="_psi_scratch", messy=False) as tmpdir:
+            run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataI.msgpack', "--scratch", str(tmpdir)]
+            print(f"{run_cmd=}")
+            success, output = qcng.util.execute(run_cmd, input_files, ["dataI.msgpack"], as_binary=["dataI.msgpack"],
+                scratch_directory=tmpdir)
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataI.msgpack"], "msgpack-ext"))
+        EOF
+        python labelfailI.py
+
+    - name: Misc J
+      run: |
+        cat > labelfailJ.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, "psi4", task_config={"scratch_messy": True})
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        EOF
+        python labelfailJ.py
+
     - name: Misc C
       run: |
         cat > labelfailC.py <<EOF