self = <test_dislocation.TestDislocation testMethod=test_elastic_constants_EAM>

    def test_elastic_constants_EAM(self):
        """Test the get_elastic_constants()
           function using matscipy EAM calculator."""
        target_values = np.array([3.1433,  # alat
                                  523.03,  # C11
                                  202.18,  # C12
                                  160.88])  # C44 for eam4
    
        pot_name = "w_eam4.fs"
        pot_path = os.path.join(test_dir, pot_name)
        calc_EAM = EAM(pot_path)
>       obtained_values = sd.get_elastic_constants(calculator=calc_EAM,
                                                   delta=1.0e-3)

test_dislocation.py:107: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

pot_path = None
calculator = <matscipy.calculators.eam.calculator.EAM object at 0x7fa879df5390>
delta = 0.001, symbol = 'W'

    def get_elastic_constants(pot_path=None,
                              calculator=None,
                              delta=1e-2,
                              symbol="W"):
        """
        return lattice parameter, and cubic elastic constants: C11, C12, 44
        using matscipy function
        pot_path - path to the potential
    
        symbol : string
            Symbol of the element to pass to ase.lattice.cubic.SimpleCubicFactory
            default is "W" for tungsten
        """
    
        unit_cell = bulk(symbol, cubic=True)
    
        if (pot_path is not None) and (calculator is None):
            # create lammps calculator with the potential
            lammps = LAMMPSlib(lmpcmds=["pair_style eam/fs",
                               "pair_coeff * * %s W" % pot_path],
                               atom_types={'W': 1}, keep_alive=True)
            calculator = lammps
    
        unit_cell.calc = calculator
    
        #   simple calculation to get the lattice constant and cohesive energy
        #    alat0 = W.cell[0][1] - W.cell[0][0]
        sf = StrainFilter(unit_cell)
        # or UnitCellFilter(W)
        # -> to minimise wrt pos, cell
>       opt = FIRE(sf)
E       NameError: name 'FIRE' is not defined

/usr/local/lib/python3.10/dist-packages/matscipy/dislocation.py:475: NameError

self = <test_neighbours.TestNeighbourhood testMethod=test_triplets>

    def test_triplets(self):
        cutoff_pairs = np.array(self.cutoff.get_pairs(self.atoms, "ij")).T
        molecules_pairs = np.array(self.molecule.get_pairs(self.atoms, "ij")).T
        cutoff_d = self.cutoff.get_triplets(self.atoms, "ijk")
        molecule_d = self.molecule.get_triplets(self.atoms, "ijk")
        p = np.array([0, 1, 3, 2, 4, 5])
    
        # We compare the refered pairs, not the triplet info directly
        for c, m in zip(cutoff_d, molecule_d):
            # print("c =", cutoff_pairs[:][c])
            # print("m =", molecules_pairs[:][m])
            self.assertArrayAlmostEqual(cutoff_pairs[:, 0][c],
                                        molecules_pairs[:, 0][m][p], tol=1e-10)
>           self.assertArrayAlmostEqual(cutoff_pairs[:, 1][c],
                                        molecules_pairs[:, 1][m][p], tol=1e-10)

test_neighbours.py:372: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
matscipytest.py:107: in assertArrayAlmostEqual
    self.assertTrue((a == b).all())
E   AssertionError: False is not true