nomad-simulation-apps 0.1.3__tar.gz → 0.2.0__tar.gz

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/.devcontainer/devcontainer.json

@@ -5,7 +5,7 @@
   // Or use a Dockerfile or Docker Compose file. More info: https://containers.dev/guide/dockerfile
   "image": "mcr.microsoft.com/devcontainers/python:1-3.9-bookworm",
   "features": {
-    "ghcr.io/devcontainers-contrib/features/ruff:1": {}
+    "ghcr.io/devcontainers-contrib/features/ruff:2": {}
   },
   // Features to add to the dev container. More info: https://containers.dev/features.
   // "features": {},

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/.github/workflows/actions.yml

@@ -5,10 +5,10 @@ jobs:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python 3.10
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: '3.10'
     - name: Install dependencies
       run: |
         pip install --upgrade pip
@@ -27,10 +27,10 @@ jobs:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python 3.10
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: '3.10'
     - name: Build the package
       run: |
         pip install --upgrade pip
@@ -53,4 +53,4 @@ jobs:
   #     - uses: actions/checkout@v4
   #     - uses: chartboost/ruff-action@v1
   #       with:
-  #         args: "format . --check"
+  #         args: "format . --check"

nomad_simulation_apps-0.2.0/.github/workflows/publish.yml

@@ -0,0 +1,54 @@
+# Upload the distribution to PyPI when a GitHub release is published.
+# Reference: https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        fetch-depth: 0 # setuptools-scm needs the release tag and Git history
+        persist-credentials: false
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.12'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install build
+    - name: Build package
+      run: python -m build
+    - name: Store distributions
+      uses: actions/upload-artifact@v5
+      with:
+        name: python-package-distributions
+        path: dist/
+        if-no-files-found: error
+
+  publish-to-pypi:
+    name: Publish distribution to PyPI
+    needs: build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/nomad-simulation-apps
+    permissions:
+      id-token: write # Required for PyPI trusted publishing
+    steps:
+    - name: Download distributions
+      uses: actions/download-artifact@v6
+      with:
+        name: python-package-distributions
+        path: dist/
+    - name: Publish package to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1

nomad_simulation_apps-0.2.0/MANIFEST.in

@@ -0,0 +1,2 @@
+include src/nomad_simulation_apps/apps/alexandria_dashboard.yaml
+include src/nomad_simulation_apps/apps/simulations_dashboard.yaml

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nomad-simulation-apps
-Version: 0.1.3
+Version: 0.2.0
 Summary: A repository for housing NOMAD's collection of simulation app plugins.
 Author-email: Martin Kuban <kuban@physik.hu-berlin.de>
 Maintainer-email: Martin Kuban <kuban@physik.hu-berlin.de>
@@ -207,19 +207,19 @@ License:
            See the License for the specific language governing permissions and
            limitations under the License.
         
-Project-URL: Repository, https://github.com/FAIRmat-NFDI/nomad-simulation-apps
+Project-URL: Repository, https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation
+Project-URL: Documentation, https://fairmat-nfdi.github.io/nomad-app-plugins-simulation/
 Classifier: Intended Audience :: Developers
 Classifier: Operating System :: OS Independent
 Classifier: Programming Language :: Python
-Classifier: Programming Language :: Python :: 3.9
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: License :: OSI Approved :: Apache Software License
-Requires-Python: >=3.9
+Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: nomad-lab>=1.3.0
+Requires-Dist: nomad-lab>=1.4.0
 Requires-Dist: python-magic-bin; sys_platform == "win32"
 Provides-Extra: dev
 Requires-Dist: ruff; extra == "dev"
@@ -233,13 +233,20 @@ A repository for housing NOMAD's collection of simulation app plugins.
 
 This `nomad` plugin was generated with `Cookiecutter` along with `@nomad`'s [`cookiecutter-nomad-plugin`](https://github.com/FAIRmat-NFDI/cookiecutter-nomad-plugin) template.
 
+## Usage
+
+This package can be installed from PyPI:
+
+```sh
+pip install nomad-simulation-apps
+```
 
 ## Development
 
-If you want to develop locally this plugin, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.9, 3.10, or 3.11):
+If you want to develop locally this plugin, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.10 or newer):
 ```sh
-git clone https://github.com/FAIRmat-NFDI/nomad-simulation-apps.git
-cd nomad-simulation-apps
+git clone https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation.git
+cd nomad-app-plugins-simulation
 python3.11 -m venv .pyenv
 . .pyenv/bin/activate
 ```
@@ -389,7 +396,7 @@ on the [PyPI documentation](https://packaging.python.org/en/latest/tutorials/pac
 
 ### Template update
 
-We use cruft to update the project based on template changes. A `cruft-update.yml` is included in Github workflows to automatically check for updates and create pull requests to apply updates. Follow the [instructions](https://github.blog/changelog/2022-05-03-github-actions-prevent-github-actions-from-creating-and-approving-pull-requests/) on how to enable Github Actions to create pull requests. 
+We use cruft to update the project based on template changes. A `cruft-update.yml` is included in Github workflows to automatically check for updates and create pull requests to apply updates. Follow the [instructions](https://github.blog/changelog/2022-05-03-github-actions-prevent-github-actions-from-creating-and-approving-pull-requests/) on how to enable Github Actions to create pull requests.
 
 To run the check for updates locally, follow the instructions on [`cruft` website](https://cruft.github.io/cruft/#updating-a-project).
 

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/README.md

@@ -4,13 +4,20 @@ A repository for housing NOMAD's collection of simulation app plugins.
 
 This `nomad` plugin was generated with `Cookiecutter` along with `@nomad`'s [`cookiecutter-nomad-plugin`](https://github.com/FAIRmat-NFDI/cookiecutter-nomad-plugin) template.
 
+## Usage
+
+This package can be installed from PyPI:
+
+```sh
+pip install nomad-simulation-apps
+```
 
 ## Development
 
-If you want to develop locally this plugin, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.9, 3.10, or 3.11):
+If you want to develop locally this plugin, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.10 or newer):
 ```sh
-git clone https://github.com/FAIRmat-NFDI/nomad-simulation-apps.git
-cd nomad-simulation-apps
+git clone https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation.git
+cd nomad-app-plugins-simulation
 python3.11 -m venv .pyenv
 . .pyenv/bin/activate
 ```
@@ -160,7 +167,7 @@ on the [PyPI documentation](https://packaging.python.org/en/latest/tutorials/pac
 
 ### Template update
 
-We use cruft to update the project based on template changes. A `cruft-update.yml` is included in Github workflows to automatically check for updates and create pull requests to apply updates. Follow the [instructions](https://github.blog/changelog/2022-05-03-github-actions-prevent-github-actions-from-creating-and-approving-pull-requests/) on how to enable Github Actions to create pull requests. 
+We use cruft to update the project based on template changes. A `cruft-update.yml` is included in Github workflows to automatically check for updates and create pull requests to apply updates. Follow the [instructions](https://github.blog/changelog/2022-05-03-github-actions-prevent-github-actions-from-creating-and-approving-pull-requests/) on how to enable Github Actions to create pull requests.
 
 To run the check for updates locally, follow the instructions on [`cruft` website](https://cruft.github.io/cruft/#updating-a-project).
 

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/docs/how_to/install_this_plugin.md

@@ -6,10 +6,10 @@ This package will be available on PyPI soon.
 
 ## Development
 
-If you want to develop this module locally, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.9, 3.10, or 3.11):
+If you want to develop this module locally, clone the project and in the plugin folder, create a virtual environment (you can use Python 3.10 or newer):
 ```sh
-git clone https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation
-cd nomad-simulation-apps
+git clone https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation.git
+cd nomad-app-plugins-simulation
 python3.11 -m venv .pyenv
 . .pyenv/bin/activate
 ```
@@ -103,4 +103,4 @@ uv pip install -r requirements_docs.txt
 Run the documentation server:
 ```sh
 mkdocs serve
-```
+```

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/pyproject.toml

@@ -7,7 +7,6 @@ classifiers = [
     "Intended Audience :: Developers",
     "Operating System :: OS Independent",
     "Programming Language :: Python",
-    "Programming Language :: Python :: 3.9",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
@@ -15,9 +14,9 @@ classifiers = [
 ]
 name = "nomad-simulation-apps"
 description = "A repository for housing NOMAD's collection of simulation app plugins."
-version = "0.1.3"
+dynamic = ["version"]
 readme = "README.md"
-requires-python = ">=3.9"
+requires-python = ">=3.10"
 authors = [
     { name = "Martin Kuban", email = "kuban@physik.hu-berlin.de" },
 ]
@@ -26,12 +25,13 @@ maintainers = [
 ]
 license = { file = "LICENSE" }
 dependencies = [
-    "nomad-lab>=1.3.0",
+    "nomad-lab>=1.4.0",
     "python-magic-bin; sys_platform == 'win32'",
 ]
 
 [project.urls]
-Repository = "https://github.com/FAIRmat-NFDI/nomad-simulation-apps"
+Repository = "https://github.com/FAIRmat-NFDI/nomad-app-plugins-simulation"
+Documentation = "https://fairmat-nfdi.github.io/nomad-app-plugins-simulation/"
 
 [project.optional-dependencies]
 dev = ["ruff", "pytest", "structlog"]
@@ -77,7 +77,7 @@ select = [
     "UP",
     # isort
     "I",
-    # pylint 
+    # pylint
     "PL",
 ]
 
@@ -111,8 +111,11 @@ package-dir = { "" = "src" }
 [tool.setuptools.packages.find]
 where = ["src"]
 
+[tool.setuptools_scm]
+
 [project.entry-points.'nomad.plugin']
 alexandria_app = "nomad_simulation_apps.apps:alexandria_entry_point"
+simulations_app = "nomad_simulation_apps.apps:simulations_entry_point"
 
 [tool.cruft]
 # Avoid updating workflow files, this leads to permissions issues

{nomad_simulation_apps-0.1.3 → nomad_simulation_apps-0.2.0}/src/nomad_simulation_apps/apps/__init__.py

@@ -1,9 +1,16 @@
 from nomad.config.models.plugins import AppEntryPoint
 
 from nomad_simulation_apps.apps.alexandria_app import alexandria_app
+from nomad_simulation_apps.apps.simulations_app import simulations_app
 
 alexandria_entry_point = AppEntryPoint(
     name='Alexandria',
     description='Explore the data of the Alexandria database within NOMAD.',
-    app=alexandria_app
+    app=alexandria_app,
+)
+
+simulations_entry_point = AppEntryPoint(
+    name='Simulations',
+    description='Explore simulations within NOMAD.',
+    app=simulations_app,
 )