From 89347eba28fd220a9bf48b03f6a3ae369a849775 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Tue, 24 Dec 2024 12:26:11 -0800 Subject: [PATCH 1/3] update: pymatgen --- pyproject.toml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 850b0acb..7e03d2e1 100644 --- a/pyproject.toml +++ b/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", ] From 1326d12a696ac66241810ed2513f70f86c8d4fd7 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Tue, 24 Dec 2024 12:26:27 -0800 Subject: [PATCH 2/3] update: no rotation needed --- .../specific_examples/slab_strontium_titanate.ipynb | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/other/materials_designer/specific_examples/slab_strontium_titanate.ipynb b/other/materials_designer/specific_examples/slab_strontium_titanate.ipynb index e30e09dd..41904f9d 100644 --- a/other/materials_designer/specific_examples/slab_strontium_titanate.ipynb +++ b/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 From 1433d3c063bef59f2459383678182b3633bb3274 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Tue, 24 Dec 2024 17:04:22 -0800 Subject: [PATCH 3/3] update: bump python --- .github/workflows/cicd.yml | 4 +-- other/materials_designer/mat3ra.ipynb | 37 +++++++++++++++++++++++++++ 2 files changed, 39 insertions(+), 2 deletions(-) create mode 100644 other/materials_designer/mat3ra.ipynb diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index feb78351..84321026 100644 --- a/.github/workflows/cicd.yml +++ b/.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 }} diff --git a/other/materials_designer/mat3ra.ipynb b/other/materials_designer/mat3ra.ipynb new file mode 100644 index 00000000..54f657bb --- /dev/null +++ b/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 +}