makefile.yml

name: Makefile CI

on:
  push:
    branches: [ "develop", "f-exx-opt" ]
  pull_request:
    branches: [ "develop", "f-exx-opt" ]
  # Manual dispatch for including all multiply kernels in matrix.
  # We don't want this to run on every commit, but it's useful
  # to be able to launch it manually
  workflow_dispatch:
    inputs:
      multiply_kernel_test:
        description: 'test all multiply kernels, instead of default only'
        required: false
        default: false

jobs:
  build:
    name: ${{matrix.fc}} -- ${{matrix.os}} -- ${{matrix.multiply_kernel}} multiply kernel -- ${{matrix.np}} processes -- ${{matrix.threads}} threads
    runs-on: ${{matrix.os}}
    env:
      FC: ${{matrix.fc}}
      F77: mpif77
      OMP_NUM_THREADS: ${{matrix.threads}}
      OPENBLAS_NUM_THREADS: 1
      OMP_STACKSIZE: 100M
    strategy:
      fail-fast: false
      matrix:
        os:
          # We could add ubuntu-latest but until 2024 it will be the same as 22.04
          - ubuntu-22.04
        fc:
          # TODO: We could also build with `intel-oneapi-compiler-fortran`, it is available
          #       for installation from Intel through their apt repository.
          - mpifort
        np:
          - 1
          - 2
        threads:
          - 1
          - 2
        # TODO: Could be worth testing on `mpich` in addition to `openmpi-bin`. Both are
        #       available in apt
        multiply_kernel:
          - default
          - gemm
          - ompDoii
          - ompDoik
          - ompDoji
          - ompDojk
          - ompGemm
          - ompGemm_m
        # As a work-around, copy the multiply_kernel_test variable to the matrix and
        # exclude non-default multiply kernels when it's false
        # https://github.com/orgs/community/discussions/26253#discussioncomment-3250989
        test_all_multiply_kernels:
          - ${{github.event.inputs.multiply_kernel_test}}
        exclude:
          - test_all_multiply_kernels: false
            multiply_kernel: gemm
          - test_all_multiply_kernels: false
            multiply_kernel: ompDoii
          - test_all_multiply_kernels: false
            multiply_kernel: ompDoik
          - test_all_multiply_kernels: false
            multiply_kernel: ompDoji
          - test_all_multiply_kernels: false
            multiply_kernel: ompDojk
          - test_all_multiply_kernels: false
            multiply_kernel: ompGemm

    steps:
    - uses: actions/checkout@v4
      with:
        fetch-depth: '0'

    - name: Install Dependencies
      run: |
        sudo apt update
        sudo apt install openmpi-bin libopenmpi-dev libfftw3-dev libblas3 liblapack3 libscalapack-openmpi-dev libxc-dev

    - name: Set up Python
      uses: actions/setup-python@v5
      with:
        python-version: '3.10'

    - name: Install python utilities
      run: |
        python -m pip install --upgrade pip
        pip install pytest
        pip install numpy

    - name: Check compiler version
      run: ${{matrix.fc}} --version

    - name: Build
      working-directory: ${{github.workspace}}/src
      run: |
        make -j ${{matrix.np}} SYSTEM=gha MULT_KERN=${{matrix.multiply_kernel}}

    - name: Run test 001
      working-directory: ${{github.workspace}}/testsuite/test_001_bulk_Si_1proc_Diag
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Run test 002
      working-directory: ${{github.workspace}}/testsuite/test_002_bulk_Si_1proc_OrderN
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Run test 003
      working-directory: ${{github.workspace}}/testsuite/test_003_bulk_BTO_polarisation
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Run test 004
      working-directory: ${{github.workspace}}/testsuite/test_004_isol_C2H4_4proc_PBE0CRI
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Run test 005
      working-directory: ${{github.workspace}}/testsuite/test_005_isol_C2H4_4proc_PBE0GTO
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out
    
    - name: Run test 006
      working-directory: ${{github.workspace}}/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Run test 007
      working-directory: ${{github.workspace}}/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF
      run: |
        mpirun -np ${{matrix.np}} ../../bin/Conquest
        cat Conquest_out

    - name: Check test results
      working-directory: ${{github.workspace}}/testsuite
      run: pytest test_check_output.py