v0.4.0 RN and citation

.github/workflows/ci.yml

@@ -34,6 +34,11 @@ jobs:
             runs-on: ubuntu-latest
             pytest: "-k 'examples or (121-nwchem_psi4 and 4b)'"
 
+          - label: QCSk-next
+            python-version: "3.12"
+            runs-on: ubuntu-latest
+            pytest: "-k '((not (he4 and (3b or 4b) and not sio)) or supersys) and not vmfc'"
+
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
 
@@ -78,6 +83,10 @@ jobs:
               sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml
               sed -i "s;#- dummy2;- nwchem;g" export.yaml
           fi
+          if [[ "${{ matrix.cfg.label }}" == "QCSk-next" ]]; then
+              sed -i "s;pydantic;pydantic=2;g" export.yaml
+              sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml
+          fi
           # model sed for L/W
           #   sed -i "s;;;g" export.yaml
           # model sed for M
@@ -107,6 +116,13 @@ jobs:
       run: |
         conda remove qcengine --force
 
+    - name: Special Config - QCSchema Next Deps
+      if: "(startsWith(matrix.cfg.label, 'QCSk-next'))"
+      run: |
+        conda remove qcelemental qcengine --force
+        python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@next2025' --no-deps
+        python -m pip install 'git+https://github.com/MolSSI/QCEngine.git@master' --no-deps
+
     - name: Environment Information
       run: |
         conda info
@@ -191,7 +207,8 @@ jobs:
         auto-activate-base: false
         show-channel-urls: true
         add-pip-as-python-dependency: true
-        channels: conda-forge,nodefaults
+        channels: conda-forge
+        conda-remove-defaults: true
 
     - name: Environment Information
       run: |

CITATION.cff

@@ -14,24 +14,27 @@ authors:
       Chemistry Department, King Fahd University of
       Petroleum and Minerals
     orcid: 'https://orcid.org/0000-0002-0871-664X'
-  - given-names: Lori A
+  - given-names: "Lori A."
     family-names: Burns
     affiliation: >-
-      Center for Computational Molecular Science and      
+      Center for Computational Molecular Science and
       Technology, Georgia Institute of Technology
     orcid: 'https://orcid.org/0000-0003-2852-5864'
-  - given-names: Benjamin P.
+  - given-names: "Benjamin P."
     family-names: Pritchard
     affiliation: The Molecular Sciences Software Institute
     orcid: 'https://orcid.org/0000-0003-2136-0606'
-  - given-names: Daniel G. A.
+  - given-names: "Daniel G. A."
     family-names: Smith
     affiliation: The Molecular Sciences Software Institute
     orcid: 'https://orcid.org/0000-0001-8626-0900'
 identifiers:
   - type: url
     value: 'https://github.com/MolSSI/QCManyBody'
     description: Software Repository
+  - type: doi
+    value: 10.1063/5.0231843
+    description: JCP article
 repository-code: 'https://github.com/MolSSI/QCManyBody'
 url: 'https://molssi.github.io/QCManyBody/'
 repository-artifact: 'https://anaconda.org/conda-forge/qcmanybody/files'
@@ -41,5 +44,25 @@ keywords:
   - mbe
   - schema
 license: BSD-3-Clause
-version: 0.3.0
-date-released: '2024-07-21'
+version: 0.4.0
+date-released: '2025-01-16'
+preferred-citation:
+  type: article
+  authors:
+  - family-names: "Lori A."
+    given-names: "Burns"
+    orcid: "https://orcid.org/0000-0003-2852-5864"
+  - family-names: "C. David"
+    given-names: "Sherrill"
+    orcid: "https://orcid.org/0000-0002-5570-7666"
+  - family-names: "Benjamin P."
+    given-names: "Pritchard"
+    orcid: "https://orcid.org/0000-0003-2136-0606"
+  doi: "10.1063/5.0231843"
+  journal: "The Journal of Chemical Physics"
+  month: 10
+  start: 152501
+  title: "QCManyBody: A flexible implementation of the many-body expansion"
+  issue: 15
+  volume: 161
+  year: 2024

README.md

@@ -47,6 +47,14 @@ Full documentation is available at [https://molssi.github.io/QCManyBody/](https:
 * Benjamin P. Pritchard, [@bennybp](https://github.com/bennybp), core interface and QCArchive integration
 * Daniel G. A. Smith, [@dgasmith](https://github.com/dgasmith), original Psi4 implementations of nocp, cp, and vmfc single-level e/g/H and distributed driver integration
 
+## Citation [![doi](https://img.shields.io/badge/doi-10.1063/5.0231843-5077AB.svg)](https://doi.org/10.1063/5.0231843)
+
+The journal article reference describing QCManyBody is:
+
+L. A. Burns, C. D. Sherrill, B. P. Pritchard,
+"QCManyBody: A Flexible Implementation of the Many-Body Expansion",
+J. Chem. Phys. 161(15) 152501 (2024).
+
 ## Demonstration
 
 An example of the core and high-level interfaces can be found in [test_examples](qcmanybody/tests/test_examples.py) with

docs/changelog.md

@@ -1,7 +1,7 @@
 # Changelog
 
 <!--
-## vX.Y.0 / 2024-MM-DD (Unreleased)
+## vX.Y.0 / 2025-MM-DD (Unreleased)
 
 #### Breaking Changes
 
@@ -19,7 +19,7 @@
 -->
 
 
-## v0.4.0 / 2024-MM-DD (Unreleased)
+## v0.4.0 / 2025-01-16
 
 #### Breaking Changes
  * [\#36](https://github.com/MolSSI/QCManyBody/pull/36) Feature -- as the embedded point charges aren't fully validated
@@ -35,11 +35,7 @@
 #### Bug Fixes
 
 #### Misc.
-
-#### MUST (Unmerged)
-
-#### WIP (Unmerged)
-
+ * Maint -- pinned to QCElemental <0.70 to use only QCSchema v1.
 
 
 ## v0.3.0 / 2024-07-21

pyproject.toml

@@ -23,7 +23,7 @@ classifiers = [
 dependencies = [
     "numpy",
     "pydantic",
-    "qcelemental",
+    "qcelemental>=0.28.0,<0.70.0",
 ]
 
 [project.optional-dependencies]

qcmanybody/computer.py

@@ -47,6 +47,7 @@ def plan(self):
         pass
 
     # TODO can remove?
+    #
     # v2: model_config = ConfigDict(
     # v2:     extra="allow",
     # v2:     frozen=False,