From 5c295657c44a9eb1238e202db24ae290057eb5f6 Mon Sep 17 00:00:00 2001
From: jnorambu <javinorambl@gmail.com>
Date: Tue, 7 May 2024 20:08:39 -0400
Subject: [PATCH] Test module and github action

---
 .github/workflows/push_event_workflow.yml | 18 ++++++++++++++++++
 quantumsim/variational/vqe/molecular.py   |  3 +--
 requirements.txt                          |  4 ++--
 tests/__init__.py                         |  0
 tests/test.py                             | 20 ++++++++++++++++++++
 5 files changed, 41 insertions(+), 4 deletions(-)
 create mode 100644 .github/workflows/push_event_workflow.yml
 create mode 100644 tests/__init__.py
 create mode 100644 tests/test.py

diff --git a/.github/workflows/push_event_workflow.yml b/.github/workflows/push_event_workflow.yml
new file mode 100644
index 0000000..5550066
--- /dev/null
+++ b/.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
+
diff --git a/quantumsim/variational/vqe/molecular.py b/quantumsim/variational/vqe/molecular.py
index 6fd5135..007bb2d 100644
--- a/quantumsim/variational/vqe/molecular.py
+++ b/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)
 
diff --git a/requirements.txt b/requirements.txt
index 842bf0c..87db180 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -9,8 +9,8 @@ pennylane-qiskit
 qiskit_ibm_provider
 pyyaml
 networkx
-basis-set-exchange
 ipykernel
 pennylane-lightning
 jaxopt
-optax
\ No newline at end of file
+optax
+pytest
diff --git a/tests/__init__.py b/tests/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/tests/test.py b/tests/test.py
new file mode 100644
index 0000000..c1101b4
--- /dev/null
+++ b/tests/test.py
@@ -0,0 +1,20 @@
+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)
+    coef, ter = H.terms()
+    H = qml.Hamiltonian(coef ter)
+    #vqepy class
+
+    Hvqe = vqe_molecular(elements, coord, {})
+    coefvqe, tervqe = Hvqe.terms()
+    Hvqe = qml.Hamiltonian(coefvqe, tervqe)
+    assert H.compare(Hvqe.hamiltonian)
+
+