add: get_all_energies() for DFTB+ calculator

and added test

pysisyphus/calculators/DFTBp.py

@@ -205,7 +205,7 @@ def get_gen_str(atoms, coords):
 
     @staticmethod
     def get_excited_state_str(track, root, nroots, forces=False):
-        if root is None and (track == False):
+        if (nroots is None) and (root is None) and (track == False):
             return ""
 
         casida_tpl = jinja2.Template(
@@ -230,6 +230,7 @@ def get_excited_state_str(track, root, nroots, forces=False):
         return es_str
 
     def prepare_input(self, atoms, coords, calc_type):
+        atoms = [atom.capitalize() for atom in atoms]
         path = self.prepare_path(use_in_run=True)
         gen_str = self.get_gen_str(atoms, coords)
         with open(path / self.gen_geom_fn, "w") as handle:
@@ -290,6 +291,9 @@ def get_energy(self, atoms, coords, **prepare_kwargs):
         )
         return results
 
+    def get_all_energies(self, atoms, coords, **prepare_kwargs):
+        return self.get_energy(atoms, coords, **prepare_kwargs)
+
     def get_forces(self, atoms, coords, **prepare_kwargs):
         inp, path = self.prepare_input(atoms, coords, "forces")
         run_kwargs = {

tests/test_es_capabilities/test_es_capabilities.py

@@ -87,3 +87,33 @@ def test_h2o_all_energies(mult, ref_energies, calc_cls, calc_kwargs, this_dir):
     for root in range(4):
         root_en = geom.get_root_energy(root)
         assert root_en == pytest.approx(ref_energies[root])
+
+
+@using("dftbp")
+def test_dftbp_h2o_all_energies():
+    geom = geom_loader("lib:h2o.xyz")
+    nroots = 4
+    calc_kwargs = {
+        "mult": 1,
+        "parameter": "mio-ext",
+        "nroots": nroots,
+    }
+    calc = DFTBp(**calc_kwargs)
+    geom.set_calculator(calc)
+    all_energies = geom.all_energies
+    ref_energies = (
+        -4.07775075,
+        -3.39575683,
+        -3.33313599,
+        -3.24453337,
+        -3.21035650,
+    )
+    np.testing.assert_allclose(all_energies, ref_energies)
+
+    # As we did not set any root the geometries energy should correspond to the GS energy
+    energy = geom.energy
+    assert energy == pytest.approx(ref_energies[0])
+
+    for root in range(nroots + 1):
+        root_en = geom.get_root_energy(root)
+        assert root_en == pytest.approx(ref_energies[root])