ubuntu-nolibcint.yaml

# 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: Tests (Ubuntu, no libcint)

on:
  push:
    branches:
      - main
      - master
    paths-ignore:
      - "doc*/**"
      - "./*.ya?ml"
      - "**/*.md"
      - "**/*.rst"

  pull_request:
    paths-ignore:
      - "doc*/**"
      - "./*.ya?ml"
      - "**/*.md"
      - "**/*.rst"

  workflow_dispatch:

jobs:
  main:
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
        torch-version: ["2.4.1"]
        exclude:
          # Check latest versions here: https://download.pytorch.org/whl/torch/
          #
          # PyTorch issues:
          # 3.11: https://github.com/pytorch/pytorch/issues/86566
          # 3.12: https://github.com/pytorch/pytorch/issues/110436
          # 3.13: https://github.com/pytorch/pytorch/issues/130249
          #
          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
          - python-version: "3.12"
            torch-version: "2.0.1"
          - python-version: "3.12"
            torch-version: "2.1.2"

    runs-on: ${{ matrix.os }}

    defaults:
      run:
        shell: bash {0}

    steps:
      - name: Checkout code
        uses: actions/checkout@v3

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}

      - name: Install dependencies
        run: |
          python3 -m pip install --upgrade pip
          python3 -m pip install tox

      - name: Determine TOXENV
        run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')-nolibcint" >> $GITHUB_ENV

      - name: Print TOXENV
        run: echo "TOXENV is set to '${{ env.TOXENV }}'."

      - name: Unittests with tox
        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}

      - name: Upload coverage to Codecov
        uses: codecov/codecov-action@v3
        if: >
          matrix.python-version == '3.11' &&
          matrix.torch-version == '2.2.2' &&
          matrix.os == 'ubuntu-latest'
        with:
          files: ./coverage.xml # optional
          token: ${{ secrets.CODECOV_TOKEN }} # required
          verbose: true # optional (default = false)