.travis.yml

language: cpp

compiler:
  - gcc
  
dist: focal

jobs:
  include:
  - name: "Vanilla Ubuntu 20.04, all defaults"
  
  - name: "Vanilla Ubuntu 20.04, no Gromacs and Babel"
    env:
    - CMAKE_D_OPTIONS="-DWITH_OPENBABEL=OFF -DWITH_GROMACS=OFF"

  - name: "Ubuntu 20.04, system dependencies, no Gromacs and Babel"
    env:
    - INSTALL_LIST="libeigen3-dev libspdlog-dev pybind11-dev" 
      CMAKE_D_OPTIONS="-DWITH_OPENBABEL=OFF -DWITH_GROMACS=OFF -DPYBIND11_PYTHON_VERSION=3.8"
      
  - name: "Ubuntu 20.04, system dependencies, system babel, precompiled Gromacs"
    env:
    - INSTALL_LIST="libeigen3-dev libspdlog-dev pybind11-dev libopenbabel-dev" 
      CMAKE_D_OPTIONS="-DGROMACS_SOURCES=${TRAVIS_BUILD_DIR}/../system_gromacs/gromacs_src/ -DGROMACS_LIBRARIES=${TRAVIS_BUILD_DIR}/../system_gromacs/gromacs_install/lib/libgromacs.so -DPYBIND11_PYTHON_VERSION=3.8"
      COMPILE_GROMACS=1

before_install:
  - sudo apt-get -y install ${INSTALL_LIST} 

script:
 # Download and compile Gromacs separately if asked
 - | 
   if [ -z ${COMPILE_GROMACS+x} ];
   then
     cd .. 
     mkdir system_gromacs && cd system_gromacs
     git clone https://gitlab.com/gromacs/gromacs.git gromacs-src
     mkdir gromacs-build && cd gromacs-build
     cmake ../gromacs-src -DGMX_MPI=OFF -DGMX_GPU=OFF -DGMX_SIMD=none \
                          -DGMX_FFT_LIBRARY=fftpack \
                          -DBUILD_TESTING=OFF -DGMXAPI=OFF -DGMX_IMD=OFF \
                          -DGMX_INSTALL_NBLIB_API=OFF -DGMX_OPENMP=OFF \
                          -DGMX_THREAD_MPI=OFF -DGMX_USE_TNG=OFF \
                          -DCMAKE_INSTALL_PREFIX=${TRAVIS_BUILD_DIR}/../system_gromacs/gromacs_install
     cmake --build . --target install -- -j 2
   fi    
   cd ${TRAVIS_BUILD_DIR}
   
 - mkdir build && cd build
 - cmake .. ${CMAKE_D_OPTIONS}
 - cmake --build . -j 2
 - rm -rf build