Azure: Adds linux pipeline

.azure-pipelines/azure-pipelines-linux.yml

@@ -0,0 +1,112 @@
+jobs:
+# Configure, build, install, and test job
+- job: 'linux_build'
+  displayName: 'Linux Builds'
+  pool:
+    vmImage: 'ubuntu-16.04'
+  timeoutInMinutes: 120
+  variables:
+    CTEST_OUTPUT_ON_FAILURE: 1
+  strategy:
+    maxParallel: 8
+    matrix:
+      gcc_build:
+        CXX_COMPILER: 'g++'
+        PYTHON_VER: '3.7'
+        C_COMPILER: 'gcc'
+        F_COMPILER: 'gfortran'
+        BUILD_TYPE: 'release'
+
+  steps:
+  - bash: |
+      uname -a
+      free -m
+      df -h
+      ulimit -a
+    displayName: "Hardware Information"
+
+  - bash: |
+      sudo apt-get update
+      sudo apt-get install gfortran
+    displayName: "Install gFortran"
+
+  - bash: |
+        echo "##vso[task.prependpath]$CONDA/bin"
+        conda config --set always_yes yes
+    displayName: "Add conda to PATH"
+
+  - bash: |
+      conda create -q -n p4env python=$PYTHON_VER psi4 --only-deps -c psi4/label/dev
+      source activate p4env
+      which python
+      conda install \
+        dftd3 \
+        gcp \
+        resp \
+        pycppe \
+        pylibefp \
+        snsmp2 \
+        mp2d \
+        pytest-xdist \
+        -c psi4/label/dev
+      conda install \
+        blas=*=mkl \
+        mkl-include \
+        qcelemental \
+        qcengine \
+        pybind11 \
+        -c conda-forge
+      conda list
+    displayName: 'Build Environment'
+
+  - bash: |
+      source activate p4env
+      python -V
+      python -c 'import numpy; print(numpy.version.version)'
+      export CXX=${CXX_COMPILER}
+      export CC=${C_COMPILER}
+      export FC=${F_COMPILER}
+      ${CXX_COMPILER} --version
+      ${F_COMPILER} --version
+      ${C_COMPILER} --version
+      # * can't use conda dist of the more complicated lib pkgs (e.g., CheMPS2, PCMSolver, v2rdm)
+      #   b/c their c++ symbols don't mix with the different Travis compilers. for other
+      #   reasons, pkgs are being compiled less statically, sad for CI.
+      # * can't enable trivial plugins b/c no psi4 for them to detect at start (e.g., snsmp2)
+      cmake -Bbuild -H. \
+        -DCMAKE_CXX_COMPILER=${CXX_COMPILER} \
+        -DCMAKE_C_COMPILER=${C_COMPILER} \
+        -DCMAKE_Fortran_COMPILER=${F_COMPILER} \
+        -DCMAKE_BUILD_TYPE=${BUILD_TYPE} \
+        -DCMAKE_PREFIX_PATH=${CONDA}/envs/p4env \
+        -DPYTHON_EXECUTABLE="${CONDA}/envs/p4env/bin/python" \
+        -DENABLE_CheMPS2=OFF \
+        -DENABLE_dkh=ON \
+        -DENABLE_libefp=ON \
+        -DENABLE_erd=OFF \
+        -DENABLE_gdma=ON \
+        -DENABLE_PCMSolver=OFF \
+        -DENABLE_simint=ON \
+        -DENABLE_snsmp2=OFF \
+        -DENABLE_v2rdm_casscf=OFF \
+        -DENABLE_PLUGIN_TESTING=ON \
+        -DCMAKE_INSTALL_PREFIX=$(Agent.BuildDirectory)/Install
+    displayName: 'Configure Build'
+
+  - bash: |
+      cd build
+      ../.scripts/travis_build.sh
+    displayName: 'Build Psi4'
+
+  - bash: |
+      ./stage/bin/psi4 ../tests/tu1-h2o-energy/input.dat
+    displayName: 'Spot Test'
+
+  - bash: |
+      python ../.scripts/travis_run_test.py
+      python ../.scripts/travis_print_failing.py
+    displayName: 'CTest Tests'
+
+  - bash: |
+      PYTHONPATH=stage/lib/ pytest -v -rws --durations=15 -n 2 -m 'quick' stage/lib/psi4/tests/
+    displayName: 'PyTest Tests'

.azure-pipelines/azure-pipelines-windows.yml

@@ -8,7 +8,7 @@ jobs:
     timeoutInMinutes: 360
     variables:
       llvm.version: '7.0.1' # Note: LLVM 8.0.0 fails to build the optimized libint
-      mkl.version: '2019.1'
+      mkl.version: '2019.4'
     steps:
 
       # Check Python

.scripts/miniconda.sh

@@ -1,53 +1,32 @@
-set -eu -o pipefail
-
 # Temporarily change directory to $HOME to install software
 pushd .
-cd "$HOME"
+cd $HOME
 
 # Install Miniconda
-if [ "$TRAVIS_OS_NAME" == "osx" ]; then
-    # Make OSX md5 mimic md5sum from linux, alias does not work
-    md5sum () {
-        command md5 -r "$@"
-    }
-    MINICONDA=Miniconda3-latest-MacOSX-x86_64.sh
-else
-    MINICONDA=Miniconda3-latest-Linux-x86_64.sh
-fi
+#if [ "$TRAVIS_OS_NAME" == "osx" ]; then
+#    # Make OSX md5 mimic md5sum from linux, alias does not work
+#    md5sum () {
+#        command md5 -r "$@"
+#    }
+#    MINICONDA=Miniconda3-latest-MacOSX-x86_64.sh
+#else
+MINICONDA=Miniconda3-latest-Linux-x86_64.sh
+#fi
 MINICONDA_HOME=$HOME/miniconda
+MINICONDA_MD5=$(curl -s https://repo.continuum.io/miniconda/ | grep -A3 $MINICONDA | sed -n '4p' | sed -n 's/ *<td>\(.*\)<\/td> */\1/p')
+wget -q https://repo.continuum.io/miniconda/$MINICONDA
+if [[ $MINICONDA_MD5 != $(md5sum $MINICONDA | cut -d ' ' -f 1) ]]; then
+    echo "Miniconda MD5 mismatch"
+    exit 1
+fi
+bash $MINICONDA -b -p $MINICONDA_HOME
 
-echo "-- Installing latest Miniconda"
-if [ -d "$MINICONDA_HOME/bin" ]; then
-    echo "-- Miniconda latest version FOUND in cache"
-
-    # Config settings are not saved in the cache
-    export PIP_ARGS="-U"
-    export PATH=$MINICONDA_HOME/bin:$PATH
-
-    conda config --set always_yes yes --set changeps1 no
-else
-    MINICONDA_MD5=$(curl -s https://repo.continuum.io/miniconda/ | grep -A3 $MINICONDA | sed -n '4p' | sed -n 's/ *<td>\(.*\)<\/td> */\1/p')
-    echo "-- Miniconda latest version NOT FOUND in cache"
-    wget -q https://repo.continuum.io/miniconda/$MINICONDA
-    if [[ $MINICONDA_MD5 != $(md5sum $MINICONDA | cut -d ' ' -f 1) ]]; then
-        echo "Miniconda MD5 mismatch"
-        exit 1
-    fi
-    # Travis creates the cached directories for us.
-    # This is problematic when wanting to install Anaconda for the first time...
-    rm -rf "$MINICONDA_HOME"
-    bash $MINICONDA -b -p "$MINICONDA_HOME"
-
-    # Configure miniconda
-    export PIP_ARGS="-U"
-    export PATH=$MINICONDA_HOME/bin:$PATH
-
-    conda config --set always_yes yes --set changeps1 no
-    conda update --q conda
+# Configure miniconda
+export PIP_ARGS="-U"
+export PATH=$MINICONDA_HOME/bin:$PATH
 
-    rm -f $MINICONDA
-fi
-echo "-- Done with latest Miniconda"
+conda config --set always_yes yes --set changeps1 no
+conda update --q conda
 
 # Restore original directory
 popd