Merge 12ceeb2 into bba5a44

pymatgen/analysis/phase_diagram.py

@@ -16,7 +16,7 @@
 import re
 import warnings
 from functools import lru_cache
-from typing import Any, Literal, Sequence
+from typing import Any, Iterator, Literal, Sequence
 
 import numpy as np
 import plotly.graph_objs as go
@@ -480,7 +480,7 @@ def _compute(self):
             qhull_entries=qhull_entries,
         )
 
-    def pd_coords(self, comp):
+    def pd_coords(self, comp: Composition) -> np.ndarray:
         """
         The phase diagram is generated in a reduced dimensional space
         (n_elements - 1). This function returns the coordinates in that space.
@@ -579,7 +579,7 @@ def __repr__(self):
         output = [
             f"{'-'.join(symbols)} phase diagram",
             f"{len(self.stable_entries)} stable phases: ",
-            ", ".join([entry.name for entry in self.stable_entries]),
+            ", ".join([entry.name for entry in sorted(self.stable_entries, key=str)]),
         ]
         return "\n".join(output)
 
@@ -1499,7 +1499,6 @@ def __init__(
         elements: Sequence[Element] = None,
         keep_all_spaces: bool = False,
         verbose: bool = False,
-        computed_data: dict[str, Any] = None,
     ) -> None:
         """
         Args:
@@ -1512,6 +1511,7 @@ def __init__(
                 is preserved.
             keep_all_spaces (bool): Boolean control on whether to keep chemical spaces
                 that are subspaces of other spaces.
+            verbose (bool): Whether to show progress bar during convex hull construction.
         """
         if elements is None:
             elements = sorted({els for e in entries for els in e.composition.elements})
@@ -1551,6 +1551,8 @@ def __init__(
         inds.extend([min_entries.index(el) for el in el_refs.values()])
 
         self.qhull_entries = tuple(min_entries[i] for i in inds)
+        # make qhull spaces frozensets since they become keys to self.pds dict and frozensets are hashable
+        # prevent repeating elements in chemical space and avoid the ordering problem (i.e. Fe-O == O-Fe automatically)
         self._qhull_spaces = tuple(frozenset(e.composition.elements) for e in self.qhull_entries)
 
         # Get all unique chemical spaces
@@ -1585,6 +1587,24 @@ def __init__(
     def __repr__(self):
         return f"{type(self).__name__} covering {len(self.spaces)} sub-spaces"
 
+    def __len__(self):
+        return len(self.spaces)
+
+    def __getitem__(self, item: frozenset[Element]) -> PhaseDiagram:
+        return self.pds[item]
+
+    def __setitem__(self, key: frozenset[Element], value: PhaseDiagram) -> None:
+        self.pds[key] = value
+
+    def __delitem__(self, key: frozenset[Element]) -> None:
+        del self.pds[key]
+
+    def __iter__(self) -> Iterator[PhaseDiagram]:
+        return iter(self.pds.values())
+
+    def __contains__(self, item: frozenset[Element]) -> bool:
+        return item in self.pds
+
     def as_dict(self) -> dict[str, Any]:
         """
         Returns:
@@ -1646,7 +1666,7 @@ def get_pd_for_entry(self, entry: Entry | Composition) -> PhaseDiagram:
                 if space.issuperset(entry_space):
                     return pd
 
-            raise ValueError(f"No suitable PhaseDiagrams found for {entry}.")
+        raise ValueError(f"No suitable PhaseDiagrams found for {entry}.")
 
     def get_decomposition(self, comp: Composition) -> dict[PDEntry, float]:
         """

pymatgen/analysis/tests/test_phase_diagram.py

@@ -1,6 +1,7 @@
 # Copyright (c) Pymatgen Development Team.
 # Distributed under the terms of the MIT License.
 
+import collections
 import os
 import unittest
 import warnings
@@ -165,6 +166,12 @@ def test_init(self):
         )
         self.assertRaises(ValueError, PhaseDiagram, entries)
 
+    def test_repr(self):
+        assert (
+            str(self.pd) == "Li-Fe-O phase diagram\n11 stable phases: \nFe, FeO, "
+            "Fe2O3, Fe3O4, LiFeO2, Li, Li2O, LiO, Li5FeO4, Li2FeO3, O"
+        )
+
     def test_dim1(self):
         # Ensure that dim 1 PDs can be generated.
         for el in ["Li", "Fe", "O2"]:
@@ -749,6 +756,10 @@ def test_get_form_energy(self):
     def test_dimensionality(self):
         assert self.pd.dim == self.ppd.dim
 
+        # test dims of sub PDs
+        dim_counts = collections.Counter(pd.dim for pd in self.ppd.pds.values())
+        assert dim_counts == {3: 7, 2: 6, 4: 2}
+
     def test_get_hull_energy(self):
         for comp in self.novel_comps:
             e_hull_pd = self.pd.get_hull_energy(comp)
@@ -790,6 +801,37 @@ def test_raises_on_missing_terminal_entries(self):
         with pytest.raises(ValueError, match=r"Missing terminal entries for elements \['Fe', 'O'\]"):
             PatchedPhaseDiagram(entries=[entry])
 
+    def test_contains(self):
+        for space in self.ppd.spaces:
+            assert space in self.ppd
+        unlikely_chem_space = frozenset(map(Element, "HBCNOFPS"))
+        assert unlikely_chem_space not in self.ppd
+
+    def test_getitem(self):
+        chem_space = self.ppd.spaces[0]
+        pd = self.ppd[chem_space]
+        assert isinstance(pd, PhaseDiagram)
+        assert chem_space in pd._qhull_spaces
+        assert str(pd) == "V-C phase diagram\n4 stable phases: \nC, V, V6C5, V2C"
+
+        with pytest.raises(KeyError):
+            self.ppd[frozenset(map(Element, "HBCNOFPS"))]
+
+    def test_iter(self):
+        for pd in self.ppd:
+            assert isinstance(pd, PhaseDiagram)
+        assert len(self.ppd) == len(self.ppd.pds)
+
+    def test_len(self):
+        assert len(self.ppd) == len(self.ppd.pds)
+
+    def test_setitem_and_delitem(self):
+        unlikely_chem_space = frozenset(map(Element, "HBCNOFPS"))
+        self.ppd[unlikely_chem_space] = self.pd
+        assert unlikely_chem_space in self.ppd
+        assert self.ppd[unlikely_chem_space] == self.pd
+        del self.ppd[unlikely_chem_space]  # test __delitem__() and restore original state
+
 
 class ReactionDiagramTest(unittest.TestCase):
     def setUp(self):