details on max_nbody

.github/workflows/ci.yml

@@ -201,7 +201,7 @@ jobs:
     - name: Build Documentation
       run: |
         python -m pip install . --no-deps
-        PYTHONPATH=docs/extensions mkdocs build
+        QCMANYBODY_MAX_NBODY=5 PYTHONPATH=docs/extensions mkdocs build
         cd docs
 
     - name: GitHub Pages Deploy

docs/qcschema.md

@@ -49,10 +49,13 @@ $pydantic: qcmanybody.models.manybody_input_pydv1.ManyBodyProtocols
     The properties model is generated dynamically based on a constant
     ``MAX_NBODY``. To not overload the docs table, this is set to 5, which
     covers full calculations on tetramers. To use a larger
-    ``ManyBodyKeywords.max_nbody``, reset this value.
+    ``ManyBodyKeywords.max_nbody``, reset this value *outside* the interpreter.
 
-        import qcmanybody as qcmb
-        qcmb.models.MAX_NBODY = 8
+        python -c "import qcmanybody as qcmb;print(qcmb.models.MAX_NBODY)"
+        #> 5
+        export QCMANYBODY_MAX_NBODY=9  # allows octamers
+        python -c "import qcmanybody as qcmb;print(qcmb.models.MAX_NBODY)"
+        #> 9
 
 
 ::: qcmanybody.models.ManyBodyResultProperties

qcmanybody/models/manybody_output_pydv1.py

@@ -1,5 +1,6 @@
 from __future__ import annotations
 
+import os
 from typing import TYPE_CHECKING, Any, Dict, Literal, Optional, Union
 
 # v2: from pydantic import create_model, Field, field_validator, FieldValidationInfo
@@ -29,7 +30,9 @@
     * nmbe: number of jobs = :attr:`~qcelemental.models.ManyBodyResultProperties.calcinfo_nmbe`
     """
 
-MAX_NBODY = 5  # 5 covers tetramers
+MAX_NBODY = int(os.environ.get("QCMANYBODY_MAX_NBODY", 5))  # 5 covers tetramers
+
+# TODO: bump up default MAX_NBODY and add some warnings or mitigations so insufficient value doesn't fail at very end at Result formation time
 
 json_schema_extras = {
     "energy": {"units": "E_h"},

qcmanybody/tests/utils.py

@@ -75,7 +75,7 @@ def generate_component_data(
     supsersytem_ie_only=False,
     embedding_charges=None,
 ):
-    mc, component_results = run_qcengine(
+    mbc, component_results = run_qcengine(
         specifications, mol, bsse_type, levels, return_total_data, supsersytem_ie_only, embedding_charges
     )
 
@@ -188,7 +188,7 @@ def run_qcengine(
 ):
     import qcengine as qcng
 
-    mc = ManyBodyCore(
+    mbc = ManyBodyCore(
         molecule,
         bsse_type,
         levels,
@@ -200,7 +200,7 @@ def run_qcengine(
     component_results = {}
 
     computation_count = {}
-    for chem, label, imol in mc.iterate_molecules():
+    for chem, label, imol in mbc.iterate_molecules():
         print(label)
         inp = AtomicInput(molecule=imol, **specifications[chem]["specification"])
 
@@ -226,4 +226,4 @@ def run_qcengine(
                 if v is not None:
                     component_results[label][p] = v
 
-    return mc, component_results
+    return mbc, component_results