From feef60f2a1746b007795005be22988f73ed26e28 Mon Sep 17 00:00:00 2001 From: Wei-Tse Hsu Date: Tue, 28 May 2024 15:41:37 +0800 Subject: [PATCH] Modified config.yml for CircleCI to troubleshoot --- .circleci/config.yml | 73 +------------------------------------------- 1 file changed, 1 insertion(+), 72 deletions(-) diff --git a/.circleci/config.yml b/.circleci/config.yml index 85cb06d8..d5317114 100644 --- a/.circleci/config.yml +++ b/.circleci/config.yml @@ -8,75 +8,4 @@ jobs: environment: PYTHON_VERSION: "3.8" steps: - - checkout - - - run: - name: Show the system information and resource limits - command: | - uname -a - df -h - ulimit -a - - - run: - name: Installing dependencies for GROMACS - command: | - sudo apt-get update - sudo apt install build-essential - sudo apt-get install ccache libblas-dev libfftw3-dev liblapack-dev libmpich-dev libxml2-dev mpich ninja-build - wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/null | gpg --dearmor - | sudo tee /etc/apt/trusted.gpg.d/kitware.gpg >/dev/null - sudo apt-add-repository 'deb https://apt.kitware.com/ubuntu/ focal main' -y - sudo apt install cmake && cmake --version - - - run: - name: Install the latest version of GROMACS - command: | - gcc --version - g++ --version - export CC=`which gcc` - export CXX=`which g++` - - cd $HOME && mkdir pkgs - git clone https://gitlab.com/gromacs/gromacs.git - cd gromacs && mkdir build && cd build - cmake .. -DCMAKE_CXX_COMPILER=$CXX -DCMAKE_C_COMPILER=$CC -DCMAKE_INSTALL_PREFIX=$HOME/pkgs - make install - source $HOME/pkgs/bin/GMXRC - gmx --version - - - run: - name: Install the ensemble_md package - command: | - python3 -m pip install --upgrade pip - python3 -m pip install . - - - run: - name: Run unit tests - command: | - source $HOME/pkgs/bin/GMXRC - pip3 install pytest - pip3 install pytest-mpi - pip3 install pytest-cov - - coverage run -m pytest -vv --disable-pytest-warnings --color=yes ensemble_md/tests - mpirun -np 4 coverage run --rcfile setup.cfg -m pytest ensemble_md/tests/test_mpi_func.py --with-mpi -vv --disable-pytest-warnings --color=yes # this will generate multiple .coverage* files that can be combined - coverage combine # This will combine multiple .coverage* files into a single .coverage file that will be uploaded and reported. - - # Below are some old commands: - # pytest -vv --disable-pytest-warnings --cov=ensemble_md --cov-report=xml --color=yes ensemble_md/tests/ - # COVERAGE_FILE=.coverage_1 pytest -vv --disable-pytest-warnings --cov=ensemble_md --cov-report=xml --color=yes ensemble_md/tests/ - # COVERAGE_FILE=.coverage_2 mpirun -np 4 pytest -vv --disable-pytest-warnings --cov=ensemble_md --cov-report=xml --color=yes ensemble_md/tests/test_mpi_func.py --with-mpi - - - run: - name: CodeCov - command: | - bash <(curl -s https://codecov.io/bash) - - - store_test_results: - path: test-results - -workflows: - continuous-integration: - jobs: - - test - - + - run: echo hello \ No newline at end of file