Add example for challenging SCF convergence (#173) #79
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| # This file is part of dxtb. | |
| # | |
| # SPDX-Identifier: Apache-2.0 | |
| # Copyright (C) 2024 Grimme Group | |
| # | |
| # Licensed under the Apache License, Version 2.0 (the "License"); | |
| # you may not use this file except in compliance with the License. | |
| # You may obtain a copy of the License at | |
| # | |
| # http://www.apache.org/licenses/LICENSE-2.0 | |
| # | |
| # Unless required by applicable law or agreed to in writing, software | |
| # distributed under the License is distributed on an "AS IS" BASIS, | |
| # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | |
| # See the License for the specific language governing permissions and | |
| # limitations under the License. | |
| name: Build | |
| on: | |
| push: | |
| branches: | |
| - main | |
| tags: | |
| - "v*" | |
| pull_request: | |
| branches: | |
| - main | |
| workflow_dispatch: | |
| jobs: | |
| wheel: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Build wheel (bdist) | |
| run: pipx run build --wheel | |
| - name: Upload wheel as artifact | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| path: dist/*.whl | |
| sdist: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Build source distribution (sdist) | |
| run: pipx run build --sdist | |
| - name: Upload source distribution as artifact | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| path: dist/*.tar.gz | |
| upload_test_pypi: | |
| needs: [sdist, wheel] | |
| runs-on: ubuntu-latest | |
| environment: release | |
| permissions: | |
| id-token: write | |
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v') | |
| steps: | |
| - name: Download build artifacts | |
| uses: actions/download-artifact@v3 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: Publish to Test PyPI | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| repository-url: https://test.pypi.org/legacy/ | |
| upload_pypi: | |
| needs: [sdist, wheel, upload_test_pypi] | |
| runs-on: ubuntu-latest | |
| environment: release | |
| permissions: | |
| id-token: write | |
| if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v') | |
| steps: | |
| - name: Download build artifacts | |
| uses: actions/download-artifact@v3 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: Publish to PyPI | |
| uses: pypa/gh-action-pypi-publish@release/v1 |