From 6bfc975580b681b1fafbf5e3e3d39234a60e6884 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Moritz=20R=2E=20Sch=C3=A4fer?=
 <schaefer@theochem.uni-stuttgart.de>
Date: Thu, 23 Mar 2023 09:48:55 +0100
Subject: [PATCH 1/2] Added LJ singlepointnode

---
 ipsuite/calculators/__init__.py           |  2 ++
 ipsuite/calculators/lj.py                 | 29 +++++++++++++++++++++++
 tests/unit_tests/calculators/__init__.py  |  0
 tests/unit_tests/calculators/test_u_lj.py | 23 ++++++++++++++++++
 4 files changed, 54 insertions(+)
 create mode 100644 ipsuite/calculators/lj.py
 create mode 100644 tests/unit_tests/calculators/__init__.py
 create mode 100644 tests/unit_tests/calculators/test_u_lj.py

diff --git a/ipsuite/calculators/__init__.py b/ipsuite/calculators/__init__.py
index 0be7165a..4d6e919e 100644
--- a/ipsuite/calculators/__init__.py
+++ b/ipsuite/calculators/__init__.py
@@ -1,6 +1,7 @@
 from ipsuite.calculators.ase_geoopt import ASEGeoOpt
 from ipsuite.calculators.ase_md import ASEMD, FixedSphereASEMD
 from ipsuite.calculators.cp2k import CP2KSinglePoint, CP2KYaml
+from ipsuite.calculators.lj import LJSinglePoint
 from ipsuite.calculators.xtb import xTBSinglePoint
 
 __all__ = [
@@ -10,4 +11,5 @@
     "ASEMD",
     "FixedSphereASEMD",
     "xTBSinglePoint",
+    "LJSinglePoint",
 ]
diff --git a/ipsuite/calculators/lj.py b/ipsuite/calculators/lj.py
new file mode 100644
index 00000000..69673e07
--- /dev/null
+++ b/ipsuite/calculators/lj.py
@@ -0,0 +1,29 @@
+import tqdm
+from ase.calculators.lj import LennardJones
+
+from ipsuite import base
+
+
+class LJSinglePoint(base.ProcessAtoms):
+    """This is a testing Node!
+    It uses ASE'S Lennard-Jones calculator with default arguments.
+    The calculator accept all elements and implements energy, forces and stress,
+    making it very useful for creating dummy data.
+    """
+
+    def run(self):
+        self.atoms = self.get_data()
+
+        calculator = self.calc
+
+        for atom in tqdm.tqdm(self.atoms):
+            atom.calc = calculator
+            atom.get_potential_energy()
+            atom.get_stress()
+
+    @property
+    def calc(self):
+        """Get an LJ ase calculator."""
+
+        calculator = LennardJones()
+        return calculator
diff --git a/tests/unit_tests/calculators/__init__.py b/tests/unit_tests/calculators/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/tests/unit_tests/calculators/test_u_lj.py b/tests/unit_tests/calculators/test_u_lj.py
new file mode 100644
index 00000000..576457ca
--- /dev/null
+++ b/tests/unit_tests/calculators/test_u_lj.py
@@ -0,0 +1,23 @@
+import pathlib
+import shutil
+
+import ipsuite as ips
+
+
+def test_lj_single_point(proj_path, traj_file):
+    traj_file = pathlib.Path(traj_file)
+    shutil.copy(traj_file, ".")
+
+    with ips.Project() as project:
+        data = ips.AddData(file=traj_file.name)
+
+        lj = ips.calculators.LJSinglePoint(
+            data=data.atoms,
+        )
+    project.run()
+
+    lj.load()
+    results = lj.atoms[0].calc.results
+
+    assert "energy" in results.keys()
+    assert "forces" in results.keys()

From 48c73a714c1ea6792ef835f2c5969fe2d6a7d0eb Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Moritz=20R=2E=20Sch=C3=A4fer?=
 <schaefer@theochem.uni-stuttgart.de>
Date: Thu, 23 Mar 2023 09:49:12 +0100
Subject: [PATCH 2/2] lint of geometry integration test

---
 tests/integration/test_i_geometry.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tests/integration/test_i_geometry.py b/tests/integration/test_i_geometry.py
index 0ceb0a82..e4cc1f3d 100644
--- a/tests/integration/test_i_geometry.py
+++ b/tests/integration/test_i_geometry.py
@@ -1,7 +1,7 @@
-import pytest
 import numpy as np
-from ase import Atoms
 import pytest
+from ase import Atoms
+
 import ipsuite as ips