bsse_type=none

.github/workflows/ci.yml

@@ -27,7 +27,7 @@ jobs:
           - label: Py-max
             python-version: "3.12"
             runs-on: ubuntu-latest
-            pytest: "-k 'not (he4 and (3b or 4b) and not sio)'"
+            pytest: "-k '(not (he4 and (3b or 4b) and not sio)) or supersys'"
 
           - label: Demo
             python-version: "3.11"

docs/api.md

@@ -1,9 +1,20 @@
 ::: qcmanybody.ManyBodyCore
+    options:
+        show_root_heading: true
 
 ::: qcmanybody.ManyBodyComputer
     options:
         show_root_heading: true
         inherited_members: true
-        members: true
+        members:
+          - from_manybodyinput
 
 $pydantic: qcmanybody.computer.ManyBodyComputer
+
+::: qcmanybody.utils
+    options:
+        show_root_heading: true
+
+::: qcmanybody.builder
+    options:
+        show_root_heading: true

docs/changelog.md

@@ -41,6 +41,7 @@
    partial schema dictionary format rather than requiring a constructed `qcelemental.Molecule` object. If the molecule
    is a single large fragment, an error is thrown. @loriab
  * [\#30](https://github.com/MolSSI/QCManyBody/pull/30) Docs -- add end-to-end demos in test_examples. @loriab
+ * [\#31](https://github.com/MolSSI/QCManyBody/pull/31) Schema -- add "none" as a bsse_type alias to "nocp". @loriab
 
 #### Bug Fixes
 

docs/core-interface.md

@@ -4,15 +4,15 @@ The core interface of QCManyBody is designed to allow for more flexibility in ho
 The primary responsibilities of the core interface are:
 
 1. Given a molecule and desired levels of MBE, return the fragments and levels that must be computed for each fragment
-2. Given a dictionary of the results of those computations, analyze those results and calculate the desired manybody properties
+2. Given a dictionary of the results of those computations, analyze those results and calculate the desired many-body properties
 
 Note that the user is expected to run the calculations themselves, and the core interface does not provide any tools for
 running the calculations.
 
 
 ## Using the core interface
 
-The core interface is accessed through the [`ManyBodyCore`][qcmanybody.manybody.ManyBodyCore]
+The core interface is accessed through the [`ManyBodyCore`][qcmanybody.core.ManyBodyCore]
 class.
 
 The first step is to create a molecule. This molecule is a
@@ -57,7 +57,7 @@ map these strings to some meaningful definition of a calculation.
 
 For a complete discussion of the other options available in the `ManyBodyCore` object, see the
 [keywords discussion](keywords.md)
-the [`ManyBodyCore API documentation`][qcmanybody.manybody.ManyBodyCore].
+the [`ManyBodyCore API documentation`][qcmanybody.core.ManyBodyCore].
 
 The next step is to obtain the calculations to be run from the `ManyBodyCore` object.
 This is done with a python generator function `iterate_molecules` that returns

docs/index.md

@@ -27,12 +27,12 @@ pip install git+https://github.com/MolSSI/QCManyBody.git
 
 The package has two main interfaces. The high-level interface allows for a comprehensive workflow, where the user
 provides complete information about the calculation, including the full specification (method, basis set, etc.) of the
-manybody calculation. This is designed to work with [QCEngine](https://github.com/MolSSI/QCEngine) or other packages
+many-body calculation. This is designed to work with [QCEngine](https://github.com/MolSSI/QCEngine) or other packages
 that implement the [QCSchema](https://github.com/MolSSI/QCSchema).
 
 For more information, see [High-level interface](high-level-interface.md).
 
-QCManyBody also has a core low-level interface that allows for more flexibility in how the calculations are run. This
+QCManyBody also has a low-level _core_ interface that allows for more flexibility in how the calculations are run. This
 interface generally takes a molecule and an arbitrary definition of quantum chemistry specifications, and expects
 the user to run them themselves.
 

qcmanybody/builder.py

@@ -6,6 +6,9 @@
 from qcmanybody.models import BsseEnum, FragBasIndex
 
 
+__all__ = ["build_nbody_compute_list"]
+
+
 def build_nbody_compute_list(
     bsse_type: Iterable[BsseEnum],
     nfragments: int,

qcmanybody/core.py

@@ -27,6 +27,9 @@
 logger = logging.getLogger(__name__)
 
 
+__all__ = ["ManyBodyCalculator", "ManyBodyCore"]
+
+
 class ManyBodyCore:
     def __init__(
         self,
@@ -154,6 +157,16 @@ def format_calc_plan(self, sset: str = "all") -> Tuple[str, Dict[str, Dict[int,
         -------
         info
             A text summary with per- model chemistry and per- n-body-level job counts.
+            ```
+            Model chemistry "c4-ccsd":    22
+                 Number of 1-body computations:     16 (nocp: 0, cp: 0, vmfc_compute: 16)
+                 Number of 2-body computations:      6 (nocp: 0, cp: 0, vmfc_compute: 6)
+
+            Model chemistry "c4-mp2":    28
+                 Number of 1-body computations:     12 (nocp: 0, cp: 0, vmfc_compute: 12)
+                 Number of 2-body computations:     12 (nocp: 0, cp: 0, vmfc_compute: 12)
+                 Number of 3-body computations:      4 (nocp: 0, cp: 0, vmfc_compute: 4)
+            ```
         Dict[str, Dict[int, int]]
             Data structure with outer key mc-label, inner key 1-indexed n-body, value job count.
         """
@@ -486,17 +499,14 @@ def analyze(
             key can be generated with the ``qcmanybody.utils.labeler`` function.
             The inner string key is any property; QCManyBody presently knows how
             to process energy/gradient/Hessian.
-
+            ```
             {'["ccsd", [1], [1]]': {'energy': -2.87, 'gradient': array([[0., 0., 0.]])},
              '["ccsd", [2], [2]]': {'energy': -2.87, 'gradient': array([[0., 0., 0.]])},
              '["mp2", [1], [1]]': {'energy': -2.86, 'gradient': array([[0., 0., 0.]])},
              '["mp2", [2], [2]]': {'energy': -2.86, 'gradient': array([[0., 0., 0.]])},
              '["mp2", [1, 2], [1, 2]]': {'energy': -5.73, 'gradient': array([[ 0., 0., 0.0053], [ 0., 0., -0.0053]])},
             }
-
-        Return
-        ------
-
+            ```
         """
 
         # All properties that were passed to us

qcmanybody/models/manybody_input_pydv1.py

@@ -97,6 +97,7 @@ class BsseEnum(str, Enum):
     vmfc = "vmfc"  # Valiron-Mayer function counterpoise
     ssfc = "cp"
     mbe = "nocp"
+    none = "nocp"
 
     def formal(self):
         return {

qcmanybody/tests/test_mbe_keywords.py

@@ -209,7 +209,7 @@ def test_mbe_level_fails(mbe_data, kws, errmsg):
     pytest.param({"bsse_type": "nocp"}, [BsseEnum.nocp]),
     pytest.param({"bsse_type": ["vmfc"]}, [BsseEnum.vmfc]),
     pytest.param({"bsse_type": ["vmfc", "nocp"]}, [BsseEnum.vmfc, BsseEnum.nocp]),
-    pytest.param({"bsse_type": ["ssFC", "nocp"]}, [BsseEnum.cp, BsseEnum.nocp]),
+    pytest.param({"bsse_type": ["ssFC", "none"]}, [BsseEnum.cp, BsseEnum.nocp]),
     pytest.param({"bsse_type": ["ssfc", "cp"]}, [BsseEnum.cp]),
     pytest.param({"bsse_type": ["ssfc", "vmfc", "nocp", "cp"]}, [BsseEnum.cp, BsseEnum.vmfc, BsseEnum.nocp]),
     pytest.param({"bsse_type": "mbE"}, [BsseEnum.nocp]),

qcmanybody/utils.py

@@ -9,6 +9,18 @@
 from qcmanybody.models import FragBasIndex
 
 
+__all__ = [
+    # "collect_vars",
+    "delabeler",
+    "labeler",
+    # "print_nbody_energy",
+    "provenance_stamp",
+    "resize_gradient",
+    "resize_hessian",
+    # "sum_cluster_data",
+]
+
+
 def find_shape(x: Union[float, np.ndarray]) -> Tuple[int, ...]:
     if isinstance(x, float):
         return (1,)
@@ -54,13 +66,13 @@ def resize_gradient(
     *, 
     reverse: bool = False,
 ) -> np.ndarray:
-    """Pads or extracts a gradient array between subsystem and full supersystem sizes.
+    r"""Pads or extracts a gradient array between subsystem and full supersystem sizes.
 
     Parameters
     ----------
     grad
-        Gradient matrix of natural size for *bas*, (3 * <nat in bas>, 3).
-        If `reverse=True`, gradient matrix of supersystem size, (3 * <nat of all fragments>, 3).
+        Gradient matrix of natural size for *bas*, (3 * _<nat in bas\>_, 3).
+        If `reverse=True`, gradient matrix of supersystem size, (3 * _<nat of all fragments\>_, 3).
     bas
         1-indexed fragments active in *grad*.
         If `reverse=True`, 1-indexed fragments to be extracted from *grad*.
@@ -71,12 +83,13 @@ def resize_gradient(
         Dictionary containing slices that index the gradient matrix for each of the 1-indexed fragments.
         For He--HOOH--Me cluster, `{1: slice(0, 1), 2: slice(1, 5), 3: slice(5, 10)}`.
     reverse
-        If True, contract *grad* from supersystem size and shape that which is natural for *bas*.
+        If True, contract *grad* from supersystem size and shape to that which is natural for *bas*.
 
     Returns
     -------
-        Gradient array padded with zeros to supersystem size, (3 * <nat of supersystem>, 3).
-        If reverse=True, gradient array extracted to natural size, (3 * <nat in bas>, 3).
+    np.ndarray
+        Gradient array padded with zeros to supersystem size, (3 * _<nat of supersystem\>_, 3).
+        If reverse=True, gradient array extracted to natural size, (3 * _<nat in bas\>_, 3).
 
     """
     if reverse:
@@ -105,13 +118,13 @@ def resize_hessian(
     *,
     reverse: bool = False,
 ) -> np.ndarray:
-    """Pads or extracts a Hessian array between subsystem and full supersystem sizes.
+    r"""Pads or extracts a Hessian array between subsystem and full supersystem sizes.
 
     Parameters
     ----------
-    grad
-        Hessian matrix of natural size for *bas*, (3 * <nat in bas>, 3 * <nat in bas>).
-        If `reverse=True`, Hessian matrix of supersystem size, (3 * <nat of all fragments>, 3 * <nat of all fragments>).
+    hess
+        Hessian matrix of natural size for *bas*, (3 * _<nat in bas\>_, 3 * _<nat in bas\>_).
+        If `reverse=True`, Hessian matrix of supersystem size, (3 * _<nat of all fragments\>_, 3 * _<nat of all fragments\>_).
     bas
         1-indexed fragments active in *hess*.
         If `reverse=True`, 1-indexed fragments to be extracted from *hess*.
@@ -122,12 +135,13 @@ def resize_hessian(
         Dictionary containing slices that index the gradient matrix for each of the 1-indexed fragments.
         For He--HOOH--Me cluster, `{1: slice(0, 1), 2: slice(1, 5), 3: slice(5, 10)}`.
     reverse
-        If True, contract *hess* from supersystem size and shape that which is natural for *bas*.
+        If True, contract *hess* from supersystem size and shape to that which is natural for *bas*.
 
     Returns
     -------
-        Hessian array padded with zeros to supersystem size, (3 * <nat of supersystem>, 3 * <nat of supersystem>).
-        If reverse=True, Hessian array extracted to natural size, (3 * <nat in bas>, 3 * <nat in bas>).
+    ndarray
+        Hessian array padded with zeros to supersystem size, (3 * _<nat of supersystem\>_, 3 * _<nat of supersystem\>_).
+        If reverse=True, Hessian array extracted to natural size, (3 * _<nat in bas\>_, 3 * _<nat in bas\>_).
 
     """
     if reverse:
@@ -174,19 +188,20 @@ def sum_cluster_data(
         A list of (frag, bas) tuples notating all the required computations for the desired sum.
     mc_level_lbl
         User label for what modelchem level results should be pulled out of *data*.
-    vmfc, optional
+    vmfc
         Is this a vmfc calculation, by default False?
-    nb, optional
+    nb
         1-indexed n-body level only used when `vmfc=True`, by default 0.
 
     Returns
     -------
-    Scalar or array containing summed energy, gradient, Hessian, or other result.
-    Usually (nocp or cp; `vmfc=False`), compute_list defines all fragments of a given number of
-    active fragments and active basis fragments, so the return is the 3b@3b sum, for example.
-    Other times (`vmfc=True`), compute list defines all fragments of a given number of active basis
-    fragments. Then alternating weighting is applied so if `nb=3`, the return is the quantity
-    (3b@3b sum - 2b@3b sum + 1b@3b sum), for example.
+    Union[float, np.ndarray]
+        Scalar or array containing summed energy, gradient, Hessian, or other result.
+        Usually (nocp or cp; `vmfc=False`), compute_list defines all fragments of a given number of
+        active fragments and active basis fragments, so the return is the 3b@3b sum, for example.
+        Other times (`vmfc=True`), compute list defines all fragments of a given number of active basis
+        fragments. Then alternating weighting is applied so if `nb=3`, the return is the quantity
+        (3b@3b sum - 2b@3b sum + 1b@3b sum), for example.
 
     Raises
     ------
@@ -230,13 +245,13 @@ def labeler(mc_level_lbl: str, frag: Tuple[int, ...], bas: Tuple[int, ...]) -> s
     Returns
     -------
     str
-        JSON string from inputs: `labeler("mp2",(1), (1, 2))` returns `'["mp2", 1, [1, 2]]'`.
+        JSON string from inputs: `labeler("mp2", (1), (1, 2))` returns `'["mp2", 1, [1, 2]]'`.
     """
     return json.dumps([str(mc_level_lbl), frag, bas])
 
 
 def delabeler(item: str) -> Tuple[str, Tuple[int, ...], Tuple[int, ...]]:
-    """Transform labels like string "1_((2,), (1, 2))" into tuple (1, (2,), (1, 2))."""
+    """Back-form from label into tuple: `delabeler('["mp2", 1, [1, 2]]')` returns `('mp2', 1, [1, 2])`."""
 
     mc, frag, bas = json.loads(item)
     return str(mc), frag, bas
@@ -260,7 +275,7 @@ def print_nbody_energy(
         Specialization for table title.
     nfragments
         Number of lines in table is number of fragments.
-    embedding, optional
+    embedding
         Whether charge embedding present suppress printing, usually False
     supersystem_ie_only
         Whether only 1-body and nfragments-body levels are available, usually False.
@@ -269,7 +284,18 @@ def print_nbody_energy(
 
     Returns
     -------
-        A text table Hartrees and kcal/mol
+    str
+        A text table in Hartrees and kcal/mol
+
+        ```
+        ==> N-Body: Counterpoise Corrected (CP) energies <=='
+
+                n-Body     Total Energy            Interaction Energy                          N-body Contribution to Interaction Energy'
+                           [Eh]                    [Eh]                  [kcal/mol]            [Eh]                  [kcal/mol]'
+                     1     -386.455609352609        0.000000000000        0.000000000000        0.000000000000        0.000000000000'
+                     2     -384.203153844163        2.252455508446     1413.437170812134        2.252455508446     1413.437170812134'
+          FULL/RTN   3     -384.128628718676        2.326980633933     1460.202393089624        0.074525125487       46.765222277490'
+        ```
     """
     info = f"""\n   ==> N-Body: {header} energies <==\n\n"""
     info += f"""     {"n-Body":>12}     Total Energy            Interaction Energy                          N-body Contribution to Interaction Energy\n"""
@@ -342,14 +368,15 @@ def collect_vars(
         Dictionary of minimal per-body info already specialized for property *prop* and treatment *bsse*. May contain either total data or interaction data, both cummulative not additive, from 1-body to max_nbody-body (see also *supersystem_ie_only*). Interaction data signaled by zero float or array for 1-body. May contain multiple model chemistry levels.
     max_nbody
         _description_
-    embedding, optional
+    embedding
         Is charge embedding enabled, by default False?
-    supersystem_ie_only, optional
+    supersystem_ie_only
         Is data available in *body_dict* only for 1-body (possibly zero) and nfr-body levels? By default False: data is available for consecutive levels, up to max_nbody-body.
     has_supersystem
         Whether contributions higher than max_nbody are a summary correction.
     Returns
     -------
+    dict
         _description_. Empty return if *embedding* enabled.
     """
     previous_e = body_dict[1]
@@ -406,6 +433,10 @@ def provenance_stamp(routine: str) -> Dict[str, str]:
     with QCManyBody's credentials for creator and version. The
     generating routine's name is passed in through `routine`.
 
+    ```python
+    qcmb.utils.provenance_stamp(__name__)
+    #> {'creator': 'QCManyBody', 'version': '0.2.2', 'routine': '__main__'}
+    ```
     """
     import qcmanybody
     return {"creator": "QCManyBody", "version": qcmanybody.__version__, "routine": routine}