diff --git a/nomad_dos_fingerprints/DOSfingerprint.py b/nomad_dos_fingerprints/DOSfingerprint.py index 24f3b627d5e7d462cbec05414ce08d32c9d74a60..c951c5ad737532d09704d42c52697d87a3310abc 100644 --- a/nomad_dos_fingerprints/DOSfingerprint.py +++ b/nomad_dos_fingerprints/DOSfingerprint.py @@ -18,11 +18,14 @@ class DOSFingerprint(): self.set_similarity_function(similarity_function, **kwargs) def calculate(self, dos_energies, dos_values, grid_id = 'dg_cut:56:-2:7:(-10, 5)', unit_cell_volume = 1, n_atoms = 1): - energy, dos = self._convert_dos(dos_energies, dos_values, unit_cell_volume = unit_cell_volume, n_atoms = n_atoms) - raw_energies, raw_dos = self._integrate_to_bins(energy, dos) - grid = Grid().create(grid_id = grid_id) - self.grid_id = grid.get_grid_id() - self.indices, self.bins = self._calculate_bytes(raw_energies, raw_dos, grid) + try: + energy, dos = self._convert_dos(dos_energies, dos_values, unit_cell_volume = unit_cell_volume, n_atoms = n_atoms) + raw_energies, raw_dos = self._integrate_to_bins(energy, dos) + grid = Grid().create(grid_id = grid_id) + self.grid_id = grid.get_grid_id() + self.indices, self.bins = self._calculate_bytes(raw_energies, raw_dos, grid) + except Exception: + pass return self def to_dict(self):