nomad-simulation-apps 0.1.2__tar.gz → 0.2.0__tar.gz

{nomad_simulation_apps-0.1.2 → 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-0.1.2 → 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-0.1.2 → nomad_simulation_apps-0.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nomad-simulation-apps
-Version: 0.1.2
+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>
@@ -212,15 +212,14 @@ Project-URL: Documentation, https://fairmat-nfdi.github.io/nomad-app-plugins-sim
 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"
@@ -244,10 +243,10 @@ 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
 ```

{nomad_simulation_apps-0.1.2 → nomad_simulation_apps-0.2.0}/README.md

@@ -14,10 +14,10 @@ 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
 ```

{nomad_simulation_apps-0.1.2 → 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-0.1.2 → nomad_simulation_apps-0.2.0}/mkdocs.yml

@@ -55,5 +55,4 @@ extra_css:
   - stylesheets/extra.css
 extra_javascript:
   - javascript.js
-  - https://polyfill.io/v3/polyfill.min.js?features=es6
   - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js

{nomad_simulation_apps-0.1.2 → 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",
@@ -17,7 +16,7 @@ name = "nomad-simulation-apps"
 description = "A repository for housing NOMAD's collection of simulation app plugins."
 dynamic = ["version"]
 readme = "README.md"
-requires-python = ">=3.9"
+requires-python = ">=3.10"
 authors = [
     { name = "Martin Kuban", email = "kuban@physik.hu-berlin.de" },
 ]
@@ -26,7 +25,7 @@ maintainers = [
 ]
 license = { file = "LICENSE" }
 dependencies = [
-    "nomad-lab>=1.3.0",
+    "nomad-lab>=1.4.0",
     "python-magic-bin; sys_platform == 'win32'",
 ]
 
@@ -84,6 +83,7 @@ select = [
 
 ignore = [
     "F403", # 'from module import *' used; unable to detect undefined names
+    "PLC0415", # import-outside-top-level
 ]
 
 fixable = ["ALL"]
@@ -115,6 +115,7 @@ where = ["src"]
 
 [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-0.1.2 → 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,
 )

{nomad_simulation_apps-0.1.2 → nomad_simulation_apps-0.2.0}/src/nomad_simulation_apps/apps/alexandria_dashboard.yaml

@@ -34,7 +34,7 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 8
+        h: 9
         w: 12
         y: 0
         x: 0
@@ -74,10 +74,10 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 3
-        y: 8
-        x: 6
+        h: 9
+        w: 12
+        y: 36
+        x: 0
   - type: terms
     show_input: true
     scale: linear
@@ -114,10 +114,10 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 3
-        y: 8
-        x: 3
+        h: 9
+        w: 12
+        y: 18
+        x: 0
   - type: terms
     show_input: true
     scale: linear
@@ -154,9 +154,9 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 3
-        y: 8
+        h: 9
+        w: 12
+        y: 9
         x: 0
   - type: histogram
     show_input: true
@@ -165,8 +165,8 @@ widgets:
     y:
       scale: linear
     x:
-      search_quantity: results.material.n_elements
       scale: linear
+      search_quantity: results.material.n_elements
     title: Number of elements
     layout:
       xxl:
@@ -200,9 +200,9 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 6
-        y: 12
+        h: 12
+        w: 12
+        y: 45
         x: 0
   - type: terms
     show_input: true
@@ -240,10 +240,10 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 3
-        y: 8
-        x: 9
+        h: 9
+        w: 12
+        y: 27
+        x: 0
   - type: histogram
     show_input: true
     autorange: false
@@ -251,10 +251,10 @@ widgets:
     y:
       scale: log
     x:
+      scale: linear
       title: Band gap
       unit: electron_volt
       search_quantity: results.properties.electronic.band_gap.value
-      scale: linear
     title: Band gap
     layout:
       xxl:
@@ -288,10 +288,10 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
-        w: 6
-        y: 12
-        x: 6
+        h: 12
+        w: 12
+        y: 69
+        x: 0
   - type: histogram
     show_input: true
     autorange: true
@@ -299,8 +299,8 @@ widgets:
     y:
       scale: log
     x:
-      search_quantity: results.material.topology.n_atoms
       title: Number of atoms in the unit cell
+      search_quantity: results.material.topology.n_atoms
     title: Number of atoms
     layout:
       xxl:
@@ -334,7 +334,8 @@ widgets:
       sm:
         minH: 3
         minW: 3
-        h: 4
+        h: 12
         w: 12
-        y: 16
+        y: 57
         x: 0
+