Patch v0.6.0 (#7)

* Adding character tables and LOT

* Adding character tables to setup.py

* Including package data

* Adding manifest file

* Adding projection operator for NH3 and ethylene

* Adding methane and Td group

* Initial commit dodecahedrane

* Adding input file

* Adding tools for blockdiagonalization

* Polishing algorithm

* Polishing plots for dodecahedrane

* Adding exporting of figures for docedahedrane

* Initial commit benzene example

* Adding Graph theory solution

* Adding dependencies

* Adding dependencies

* Refactoring GA

* Changing versiontest

* Changing version representation

* Adding networkx

.github/workflows/build_conda.yml

@@ -0,0 +1,81 @@
+name: Conda
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+      - master
+      - develop
+    tags:
+      - "v**"
+  release:
+    types:
+      - published
+
+jobs:
+  check-version-strings:
+    runs-on: ubuntu-latest
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Install dependencies
+        run: |
+          pip install pyyaml
+      - name: Test versions
+        run: |
+          python versiontest.py
+
+  build-anaconda:
+    needs: check-version-strings
+    runs-on: ubuntu-latest
+    container: continuumio/miniconda3:23.10.0-1
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Build
+        run: |
+          rm pyproject.toml
+          conda install conda-build conda-verify
+          conda install -c ifilot pyqint pylebedev
+          conda install -c conda-forge tqdm mendeleev pytest
+          conda build . --output-folder conda-bld/
+      - name: Archive packages
+        uses: actions/upload-artifact@v4
+        with:
+          name: anaconda-packages
+          path: conda-bld/noarch/*
+
+  deploy-anaconda:
+    name: Publish Anaconda / Windows
+    if: startsWith(github.ref, 'refs/tags/v')
+    needs: build-anaconda
+    runs-on: ubuntu-latest
+    environment:
+      name: anaconda
+      url: https://anaconda.org/ifilot/sphecerix
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Set-up miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: test
+          environment-file: environment.yml
+          python-version: 3.8
+          auto-activate-base: false
+      - name: Retrieve packages
+        uses: actions/download-artifact@v4
+        with:
+          name: anaconda-packages
+          path: packages
+      - name: publish-to-conda
+        shell: bash -l {0}
+        env:
+          INPUT_ANACONDATOKEN: ${{ secrets.ANACONDA_TOKEN }}
+        run: |
+          export ANACONDA_API_TOKEN=$INPUT_ANACONDATOKEN
+          anaconda upload packages/*.conda

.github/workflows/build_pypi.yml

@@ -0,0 +1,91 @@
+name: PyPI
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+      - master
+      - develop
+    tags:
+      - "v**"
+  release:
+    types:
+      - published
+
+jobs:
+  check-version-strings:
+    name: Check version strings
+    runs-on: ubuntu-22.04
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - name: Checkout repo
+        uses: actions/checkout@v3
+      - name: Install dependencies
+        run: |
+          pip install pyyaml
+      - name: Test versions
+        run: |
+          python versiontest.py
+
+  build-pip:
+    name: Build pip
+    needs: [check-version-strings]
+    runs-on: ubuntu-22.04
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Build dependencies
+        run: |
+          pip install virtualenv
+          virtualenv venv
+          . venv/bin/activate
+          pip install build
+      - name: Build WHL
+        run: |
+          . venv/bin/activate
+          python -m build
+      - uses: actions/upload-artifact@v4
+        with:
+          path: ./dist/*.whl
+          name: whl
+
+  test-pip:
+    name: Perform unit testing
+    needs: [build-pip]
+    runs-on: ubuntu-22.04
+    container: python:3.11-slim-bullseye
+
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/download-artifact@v4
+        with:
+          name: whl
+          path: dist
+      - name: Install Sphecerix
+        run: |
+          pip install virtualenv
+          virtualenv venv
+          . venv/bin/activate
+          pip install build pytest dist/*.whl
+      - name: Perform unit tests
+        run: |
+          . venv/bin/activate
+          python -m pytest tests/*.py --verbose
+  
+  upload_pypi:
+    needs: [build-pip, test-pip]
+    runs-on: ubuntu-22.04
+    environment: pypi
+    permissions:
+      id-token: write
+    if: startsWith(github.ref, 'refs/tags/v')
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: whl
+          path: dist
+
+      - uses: pypa/gh-action-pypi-publish@release/v1