Merge branch 'main' of https://github.com/killiansheriff/AtomisticRev…

…erseMonteCarlo

.github/workflows/publish.yml

@@ -0,0 +1,39 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run: python -m build
+    - name: Publish package
+      uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_API_TOKEN }}

readme.md → README.md

@@ -30,6 +30,10 @@ pipeline = import_file("fcc_random.dump")
 pipeline.modifiers.append(mod)
 data = pipeline.compute()
 
+print(f'Target Warren-Cowley parameters: \n {data.attributes["Target Warren-Cowley parameters"]}')
+print(f'Warren-Cowley parameters: \n {data.attributes["Warren-Cowley parameters"]}')
+print(f'Warren-Cowley Percent error: \n {data.attributes["Warren-Cowley percent error"]}')
+
 export_file(
     data,
     "fcc_wc.dump",
@@ -56,7 +60,7 @@ For *OVITO PRO* built-in Python interpreter, please use:
 ovitos -m pip install --user AtomisticReverseMonteCarlo
 ```
 
-If you want to install the lastest git commit, please replace ``AtomisticReverseMonteCarlo`` by ``git+https://github.com/killiansheriff/AtomisticReverseMonteCarlo``.
+If you want to install the lastest git commit, please replace ``AtomisticReverseMonteCarlo`` with ``git+https://github.com/killiansheriff/AtomisticReverseMonteCarlo``.
 
 ![](media/ovito_pro_desktop.png)
 

src/AtomisticReverseMonteCarlo/__init__.py

@@ -193,7 +193,7 @@ def modify(self, data: DataCollection, frame: int, **kwargs):
                 print(f"Warren-Cowley target: \n {target_wc} ")
                 print(f"Warren-Cowley current: \n {wc} ")
                 print(f"Warren-Cowley percent error: \n {percent_diff} ")
-            # Add snapshot the the pipeline as if it was a timestep to visualize the convergence?
+                # Add snapshot the the pipeline as if it was a timestep to visualize the convergence?
         print("---------- Tolerence criteria reached --------------")
         data.particles_.create_property(
             "Particle Type",