pre-commit

.github/workflows/build_nwx_buildenv_image.yaml

@@ -39,4 +39,3 @@ jobs:
           docker tag nwx_buildenv:latest ghcr.io/nwchemex/nwx_buildenv:latest
           docker push ghcr.io/nwchemex/nwx_buildenv:latest
         shell: bash
-

.github/workflows/check_formatting.yaml

@@ -80,9 +80,9 @@ jobs:
       - uses: actions/setup-python@v2
         with:
           python-version: "3.x"
-      - name: Install yapf
-        run: pip install yapf
+      - name: Install black
+        run: pip install black
         shell: bash
       - name: Check Python Formatting
-        run: yapf -r -q .
+        run: black --check .
         shell: bash

.github/workflows/deploy_nwx_docs.yaml

@@ -30,7 +30,7 @@ on:
 jobs:
   deploy_docs:
     runs-on: ubuntu-latest
-    container: 
+    container:
       image: ghcr.io/nwchemex/nwx_buildenv:latest
     steps:
       - name: Fail if Target is Blank
@@ -44,7 +44,7 @@ jobs:
       # These next two steps will configure CMake if required
       - name: Configure Only Docs
         if: |
-          inputs.generate_module_docs == false && 
+          inputs.generate_module_docs == false &&
           inputs.doc_target != 'Sphinx'
         run: |
           cmake -Bbuild -H. -GNinja -DBUILD_DOCS=ON -DONLY_BUILD_DOCS=ON
@@ -90,4 +90,4 @@ jobs:
         uses: peaceiris/actions-gh-pages@v3
         with:
           GITHUB_TOKEN: ${{secrets.GITHUB_TOKEN}}
-          publish_dir: ./docs/build/html  
+          publish_dir: ./docs/build/html

.github/workflows/pull_request.yaml

@@ -24,7 +24,7 @@ jobs:
   check_formatting:
     uses: ./.github/workflows/check_formatting.yaml
     with:
-      license_config: "" # Skip license check here
+      license_config: ".licenserc.yaml"
       cpp_source_dirs: "" # Skip clang-format check
 
   test_nwx_docs:

.github/workflows/test_nwx_docs.yaml

@@ -28,13 +28,13 @@ on:
         type: boolean
         required: false
         default: true
-      
-      
+
+
 
 jobs:
   test_build_docs:
     runs-on: ubuntu-latest
-    container: 
+    container:
       image: ghcr.io/nwchemex/nwx_buildenv:latest
     steps:
       - name: Fail if Target is Blank
@@ -73,4 +73,3 @@ jobs:
           fi
           make html SPHINXOPTS="${SPHINX_OPTS}"
         shell: bash
-

.gitignore

@@ -1,3 +1,17 @@
+# Copyright 2025 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
 # This is where VSCode stores its settings
 .vscode
 
@@ -7,4 +21,4 @@ venv/
 # This is the default build directory for the docs
 docs/build
 
-.DS_Store
+.DS_Store

.licenserc.yaml

@@ -0,0 +1,28 @@
+# Copyright 2025 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+header:
+  license:
+    spdx-id: Apache-2.0
+    copyright-owner: NWChemEx-Project
+
+  paths-ignore:
+    - .github/
+    - docs/Makefile
+    - docs/source/bibliography/software.bib
+    - LICENSE
+    - docs/requirements.txt
+    - version.txt
+
+  comment: never

README.md

@@ -1,2 +1,18 @@
+<!--
+  ~ Copyright 2025 NWChemEx-Project
+  ~
+  ~ Licensed under the Apache License, Version 2.0 (the "License");
+  ~ you may not use this file except in compliance with the License.
+  ~ You may obtain a copy of the License at
+  ~
+  ~ http://www.apache.org/licenses/LICENSE-2.0
+  ~
+  ~ Unless required by applicable law or agreed to in writing, software
+  ~ distributed under the License is distributed on an "AS IS" BASIS,
+  ~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  ~ See the License for the specific language governing permissions and
+  ~ limitations under the License.
+-->
+
 # .github
 GitHub Settings for the NWChemEx Organization

assets/logos/README.md

@@ -1,3 +1,19 @@
+<!--
+  ~ Copyright 2025 NWChemEx-Project
+  ~
+  ~ Licensed under the Apache License, Version 2.0 (the "License");
+  ~ you may not use this file except in compliance with the License.
+  ~ You may obtain a copy of the License at
+  ~
+  ~ http://www.apache.org/licenses/LICENSE-2.0
+  ~
+  ~ Unless required by applicable law or agreed to in writing, software
+  ~ distributed under the License is distributed on an "AS IS" BASIS,
+  ~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  ~ See the License for the specific language governing permissions and
+  ~ limitations under the License.
+-->
+
 # NWChemEx Branding Images (Logos for short)
 
 This directory contains images used to define the NWChemEx and NWChemEx

docs/README.md

@@ -1,3 +1,19 @@
+<!--
+  ~ Copyright 2025 NWChemEx-Project
+  ~
+  ~ Licensed under the Apache License, Version 2.0 (the "License");
+  ~ you may not use this file except in compliance with the License.
+  ~ You may obtain a copy of the License at
+  ~
+  ~ http://www.apache.org/licenses/LICENSE-2.0
+  ~
+  ~ Unless required by applicable law or agreed to in writing, software
+  ~ distributed under the License is distributed on an "AS IS" BASIS,
+  ~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  ~ See the License for the specific language governing permissions and
+  ~ limitations under the License.
+-->
+
 Source Files for Developer Documentation
 ========================================
 

docs/requirements.txt

@@ -1,5 +1,5 @@
 docutils<=0.16
 sphinx
 sphinx_rtd_theme
-sphinxcontrib.bibtex
 sphinx_tabs
+sphinxcontrib.bibtex

docs/source/BuildValidation.md

@@ -1,3 +1,19 @@
+<!--
+  ~ Copyright 2025 NWChemEx-Project
+  ~
+  ~ Licensed under the Apache License, Version 2.0 (the "License");
+  ~ you may not use this file except in compliance with the License.
+  ~ You may obtain a copy of the License at
+  ~
+  ~ http://www.apache.org/licenses/LICENSE-2.0
+  ~
+  ~ Unless required by applicable law or agreed to in writing, software
+  ~ distributed under the License is distributed on an "AS IS" BASIS,
+  ~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  ~ See the License for the specific language governing permissions and
+  ~ limitations under the License.
+-->
+
 NWChemEx Build Validation Policy
 ================================
 
@@ -56,4 +72,4 @@ releases.
     not offer an adequate hardware/software environment to validate code for
     the full range of use cases.
   - What are some alternative CI frameworks which offer more control over these
-    parameters?
+    parameters?

docs/source/TestRequirements.md

@@ -1,3 +1,19 @@
+<!--
+  ~ Copyright 2025 NWChemEx-Project
+  ~
+  ~ Licensed under the Apache License, Version 2.0 (the "License");
+  ~ you may not use this file except in compliance with the License.
+  ~ You may obtain a copy of the License at
+  ~
+  ~ http://www.apache.org/licenses/LICENSE-2.0
+  ~
+  ~ Unless required by applicable law or agreed to in writing, software
+  ~ distributed under the License is distributed on an "AS IS" BASIS,
+  ~ WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  ~ See the License for the specific language governing permissions and
+  ~ limitations under the License.
+-->
+
 Testing Requirements for New Pull Requests
 ==========================================
 
@@ -15,7 +31,7 @@ There are outstanding questions regarding the test requirements:
     - Tests from approved pull requests should be added to either the [core or
       extended test sets](BuildValidation.md), as determined by the code reviewers.
 - What do tests look like?
-  - Unit tests 
+  - Unit tests
     - Very useful, but they don't test interoperability with other software
       components. For example, a unit test for some Rys Quadrature code doesn't test
       whether those AO integrals can be used successfully in a subsequent coupled
@@ -32,4 +48,3 @@ There are outstanding questions regarding the test requirements:
       which test functionality without unnecessarily long execution time. For
       example, a molecular dynamics equilibration run with thousands of timesteps
       is a poor test for a canonical Hartree-Fock gradient code.
-

docs/source/coding/cxx/cxx_development_workflow.rst

@@ -1,3 +1,17 @@
+.. Copyright 2025 NWChemEx-Project
+..
+.. Licensed under the Apache License, Version 2.0 (the "License");
+.. you may not use this file except in compliance with the License.
+.. You may obtain a copy of the License at
+..
+.. http://www.apache.org/licenses/LICENSE-2.0
+..
+.. Unless required by applicable law or agreed to in writing, software
+.. distributed under the License is distributed on an "AS IS" BASIS,
+.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+.. See the License for the specific language governing permissions and
+.. limitations under the License.
+
 ************************
 C++ Development Workflow
 ************************

docs/source/coding/ides/index.rst

@@ -1,3 +1,17 @@
+.. Copyright 2025 NWChemEx-Project
+..
+.. Licensed under the Apache License, Version 2.0 (the "License");
+.. you may not use this file except in compliance with the License.
+.. You may obtain a copy of the License at
+..
+.. http://www.apache.org/licenses/LICENSE-2.0
+..
+.. Unless required by applicable law or agreed to in writing, software
+.. distributed under the License is distributed on an "AS IS" BASIS,
+.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+.. See the License for the specific language governing permissions and
+.. limitations under the License.
+
 .. _nwx-ide-development:
 
 #########################

docs/source/coding/ides/vscode/building.rst

@@ -1,3 +1,17 @@
+.. Copyright 2025 NWChemEx-Project
+..
+.. Licensed under the Apache License, Version 2.0 (the "License");
+.. you may not use this file except in compliance with the License.
+.. You may obtain a copy of the License at
+..
+.. http://www.apache.org/licenses/LICENSE-2.0
+..
+.. Unless required by applicable law or agreed to in writing, software
+.. distributed under the License is distributed on an "AS IS" BASIS,
+.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+.. See the License for the specific language governing permissions and
+.. limitations under the License.
+
 Building NWX with VSCode
 ========================
 

docs/source/coding/ides/vscode/developing.rst

@@ -1,3 +1,17 @@
+.. Copyright 2025 NWChemEx-Project
+..
+.. Licensed under the Apache License, Version 2.0 (the "License");
+.. you may not use this file except in compliance with the License.
+.. You may obtain a copy of the License at
+..
+.. http://www.apache.org/licenses/LICENSE-2.0
+..
+.. Unless required by applicable law or agreed to in writing, software
+.. distributed under the License is distributed on an "AS IS" BASIS,
+.. WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+.. See the License for the specific language governing permissions and
+.. limitations under the License.
+
 Developing NWX with VSCode
 ==========================
 
@@ -37,9 +51,9 @@ Todo!
 Python
 ^^^^^^
 
-VSCode can use ``yapf`` to automatically format Python code through the 
+VSCode can use ``yapf`` to automatically format Python code through the
 `official Microsoft Python extension <https://marketplace.visualstudio.com/
-items?itemName=ms-python.python>`__. 
+items?itemName=ms-python.python>`__.
 
 1. Install the `yapf extension <https://marketplace.visualstudio.com/
    items?itemName=eeyore.yapf>`__.
@@ -65,8 +79,8 @@ Python (Docstrings)
 
 Sphinx-style docstrings can be autogenerated for fully-defined functions/classes
 in VSCode using the `Python Docstring <https://marketplace.visualstudio.com/
-items?itemName=njpwerner.autodocstring>`__ extension. Once the extension is 
-installed, set the ``autoDocstring.docstringFormat`` setting to "sphinx" to 
+items?itemName=njpwerner.autodocstring>`__ extension. Once the extension is
+installed, set the ``autoDocstring.docstringFormat`` setting to "sphinx" to
 match current NWX team :ref:`python-coding-conventions`.
 
 .. note::