LJ SinglePoint

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",
 ]

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

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
 
 

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()