add changelog

MolSSI · Jul 19, 2024 · d72925c · d72925c
1 parent 1c85382
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diff --git a/docs/changelog.md b/docs/changelog.md
@@ -68,6 +68,12 @@
  * [\#34](https://github.com/MolSSI/QCManyBody/pull/34) Util -- add `labeler(..., opaque=False)` option to produce
    eye-friendly `(1)@(1, 2)` style lablels as well as the semi-opaque internal style. Also always convent single ints
    to tuples now. Function `delabeler` can decode the new style. @loriab
+ * [\#34](https://github.com/MolSSI/QCManyBody/pull/34) Intf -- sort "core" `nbodies_per_mc_level` dictionary so model
+   chemistries are in a predictable 1b, 2b, ..., supersystem order. Check that high-level (different data structure) agrees.
+ * [\#34](https://github.com/MolSSI/QCManyBody/pull/34) Util -- add short ordinal model chemistry level (e.g., §A) to the
+   `format_calc_plan` and `print_nbody_energy` summaries. @loriab
+ * [\#34](https://github.com/MolSSI/QCManyBody/pull/34) Util -- add function `modelchem_labels` to associate n-body
+   level, model chemistry level, one-char ordinal modelchem label, and n-bodies-covered modelchem label. @loriab
 
 #### Bug Fixes
 

diff --git a/qcmanybody/core.py b/qcmanybody/core.py
@@ -567,7 +567,7 @@ def analyze(
                 all_results["energy_body_dict"][bt],
                 f"{bt.formal()} ({bt.abbr()})",
                 self.nfragments,
-                modelchem_labels(self.nbodies_per_mc_level),
+                modelchem_labels(self.nbodies_per_mc_level, presorted=True),
                 is_embedded,
                 self.supersystem_ie_only,
                 self.max_nbody if self.has_supersystem else None,

diff --git a/qcmanybody/utils.py b/qcmanybody/utils.py
@@ -4,7 +4,6 @@
 import json
 import re
 import string
-from types import NoneType
 from typing import Any, Dict, Iterable, List, Literal, Mapping, Optional, Set, Tuple, Union
 
 import numpy as np
@@ -235,7 +234,7 @@ def sum_cluster_data(
 
 
 def labeler(
-    mc_level_lbl: Union[str, int, NoneType], frag: Tuple[int, ...], bas: Tuple[int, ...], *, opaque: bool = True
+    mc_level_lbl: Optional[Union[str, int]], frag: Tuple[int, ...], bas: Tuple[int, ...], *, opaque: bool = True
 ) -> str:
     """Form label from model chemistry id and fragment and basis indices.