Merge pull request #264 from nlesc-nano/PA-ARMC

BUG: Fix PES-averaged ARMC failing to create multiple `ParamMapping` columns

FOX/armc/param_mapping.py

@@ -410,6 +410,15 @@ def __call__(self, logger: Optional[Logger] = None,
         self.param.loc[idx, param_idx] = value
         return idx
 
+    def set_n_columns(self, n: int) -> None:
+        if len(self.param.columns) != 1:
+            raise ValueError
+        for i in range(1, n):
+            self.param[i] = self.param[0]
+            self.param_old[i] = self.param_old[0]
+            for j in self.metadata.columns.levels[1]:
+                self.metadata[i, j] = self.metadata[0, j]
+
     @abstractmethod
     def identify_move(self, param_idx: int) -> Tuple[Tup3, float, float]:
         """Identify the to-be moved parameter and the size of the move.

FOX/armc/sanitization.py

@@ -95,6 +95,8 @@ def dict_to_armc(input_dict: MainMapping) -> Tuple[MonteCarloABC, RunDict]:
     phi = get_phi(dct['phi'])
     package, mol_list = get_package(dct['job'], phi.phi)
     param, _param, _param_frozen, validation_dict = get_param(dct['param'])
+    if len(mol_list) > 1:
+        param.set_n_columns(len(mol_list))
     mc, run_kwargs = get_armc(dct['monte_carlo'], package, param, phi, mol_list)
 
     # Handle psf stuff
@@ -758,11 +760,10 @@ def update_count(param, psf=None, mol=None):  # noqa: E302
     index = param.metadata.index
     prm_count_list = [param.metadata[i, 'count'] for i in param.metadata.columns.levels[0]]
     at_sequence = [atoms.split() for *_, atoms in index]
-    for count in count_iter:
+    for prm_count, count in zip(prm_count_list, count_iter):
         data = get_atom_count(at_sequence, count)
         series = pd.Series({k: v for k, v in zip(index, data) if v is not None}, name='unit')
-        for prm_count in prm_count_list:
-            prm_count.update(series)
+        prm_count.update(series)
 
 
 def _assign_residues(plams_mol: Molecule, res_list: Iterable[Iterable[int]]) -> None:

docs/4_monte_carlo_args.rst

@@ -545,13 +545,30 @@ each containg the :attr:`func<pes_validation.block.func>` and, optionally,
 
     .. attribute:: pes_validation.block.kwargs
 
-        :Parameter:     * **Type** - :class:`dict[str, object] <dict>`
+        :Parameter:     * **Type** - :class:`dict[str, object] <dict>` or :class:`list[dict[str, object]] <list>`
                         * **Default Value** - ``{}``
 
         A dictionary with keyword arguments for :attr:`func<pes_validation.block.func>`.
 
         The structure of this block is identintical to its counterpart in :attr:`pes.block.kwargs`.
 
+        Passing a list of dictionaries allows one the use different kwargs for
+        different jobs in PES-averaged ARMC or ARMCPT:
+
+        .. code-block:: yaml
+
+            job:
+                molecule:
+                    - mol_CdSeO.xyz
+                    - mol_CdSeN.xyz
+
+            pes_validation:
+                rdf:
+                    func: FOX.MultiMolecule.init_rdf
+                    kwargs:
+                        - atom_subset: [Cd, Se, O]
+                        - atom_subset: [Cd, Se, N]
+
 
 .. _monte_carlo_parameters.job:
 

tests/test_properties.py

@@ -107,7 +107,7 @@ def test_signature(self) -> None:
     class TestFromResult:
         def test_no_reduce(self, func: FromResult, ref: np.ndarray) -> None:
             prop = func.from_result(RESULT)
-            np.testing.assert_allclose(prop, ref)
+            np.testing.assert_allclose(prop, ref, rtol=1e-06)
 
         def test_reduce_mean(self, func: FromResult, ref: np.ndarray) -> None:
             prop = func.from_result(RESULT, reduce='mean', axis=0)