Test module and github action

.github/workflows/push_event_workflow.yml

@@ -0,0 +1,18 @@
+name: Push Event Workflow 🐍 
+
+on: push 
+
+jobs:
+  unit-testing:
+    runs-on: ubuntu-latest 
+
+    steps:
+    - name : Checkout code
+      uses : actions/checkout@v4
+
+    - name : Install Packages 
+      run : pip install -r requirements.txt
+
+    - name : Run tests hamiltonians
+      run : pytest tests/test.py
+

quantumsim/variational/vqe/molecular.py

@@ -55,6 +55,5 @@ def __init__(self, symbols, coordinates, params= None):
             basis= self.basis,
             method= self.method,
             active_electrons=self.active_electrons, 
-            active_orbitals=self.active_orbitals,
-            load_data=True)
+            active_orbitals=self.active_orbitals)
 

requirements.txt

@@ -9,8 +9,8 @@ pennylane-qiskit
 qiskit_ibm_provider
 pyyaml
 networkx
-basis-set-exchange
 ipykernel
 pennylane-lightning
 jaxopt
-optax
+optax
+pytest

tests/test.py

@@ -0,0 +1,16 @@
+import pennylane as qml
+from pennylane import numpy as np
+from quantumsim.variational.vqe import vqe_spin, vqe_fermihubbard, vqe_molecular
+
+#Test the hamiltonian of the h2 molecule
+def test_hamiltonian_molecule():
+    #pennylane hamiltonian
+    elements=["H", "H"]
+    coord=np.array([0.0, 0.0, 0.0, 0.0, 0.0, 1.0])
+    H,q = qml.qchem.molecular_hamiltonian(elements, coord)
+
+    #vqepy class
+    Hvqe = vqe_molecular(elements, coord, {})
+    assert H.compare(Hvqe.hamiltonian)
+
+