Merge pull request #184 from Exabyte-io/fix/sof-7539

fix/sof 7539 update: use working terminations

Author: timurbazhirov

.github/workflows/cicd.yml

@@ -11,7 +11,7 @@ jobs:
     runs-on: ubuntu-20.04
     strategy:
       matrix:
-        python-version: ["3.8.6"]
+        python-version: ["3.10.13"]
 
     steps:
       - name: Checkout this repository
@@ -49,7 +49,7 @@ jobs:
       - name: Publish python release
         uses: ./actions/py/publish
         with:
-          python-version: 3.8.x
+          python-version: 3.10.x
           github-token: ${{ secrets.BOT_GITHUB_TOKEN }}
           pypi-api-token: ${{ secrets.PYPI_API_TOKEN }}
 

other/materials_designer/mat3ra.ipynb

@@ -0,0 +1,37 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "initial_id",
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    ""
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.6"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

other/materials_designer/specific_examples/slab_strontium_titanate.ipynb

@@ -99,12 +99,8 @@
    "source": [
     "from mat3ra.made.material import Material\n",
     "from mat3ra.standata.materials import Materials\n",
-    "from mat3ra.made.tools.modify import rotate\n",
     "\n",
-    "material = Material(Materials.get_by_name_first_match(\"SrTiO3\"))\n",
-    "# Rotate material to correctly identify multiple terminations.\n",
-    "# Without the rotation, the current implementation only finds a single termination (as of 2024-12).\n",
-    "material = rotate(material, axis=[1, 0, 0], angle=10)"
+    "material = Material(Materials.get_by_name_first_match(\"SrTiO3\"))"
    ],
    "metadata": {
     "collapsed": false

pyproject.toml

@@ -3,14 +3,13 @@ name = "mat3ra-api-examples"
 dynamic = ["version"]
 description = "Mat3ra API Examples"
 readme = "README.md"
-requires-python = ">=3.8"
+requires-python = ">=3.10"
 dependencies = [
   "ase>=3.21.1",
   "exabyte-api-client>=2023.6.13.post0",
   "matplotlib>=3.4.1",
   "pandas>=1.5.3",
-  "pymatgen>=2024.4.13; python_version > '3.8'",
-  "pymatgen; python_version < '3.8'",
+  "pymatgen==2024.4.13",
   "mat3ra-made>=2024.6.11.post0",
   "mat3ra-utils>=2024.6.11.post0",
 ]