Streamlined LW calculations, OpenMP GPU support, small efficiency changes, updates to continuous integration

.github/workflows/containerized-ci.yml

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+name: Continuous integration in a box
+on: [push, pull_request]
+
+jobs:
+  Containerized-CI:
+    runs-on: ubuntu-20.04
+    strategy:
+      matrix:
+        rte-kernels: [default, openacc]
+        container: ["earthsystemradiation/rte-rrtmgp-ci:ifort","earthsystemradiation/rte-rrtmgp-ci:nvfortran"]
+    container:
+      image: ${{ matrix.container }}
+    env:
+      NCHOME: /home/runner/netcdf-c
+      NFHOME: /home/runner/netcdf-fortran
+      RFMIP_DIR: /home/runner/rfmip-files
+    steps:
+    ############################################################################
+    # Checks out repository under $GITHUB_WORKSPACE
+    - name: Check out code
+      uses: actions/checkout@v2
+    - name: Environmental variables
+      # This might be able to be set in the ENV section above
+      run: echo "RRTMGP_ROOT=${GITHUB_WORKSPACE}"        >> $GITHUB_ENV
+    - name: Environmental variables - ifort
+      if: contains(matrix.container, 'ifort')
+      run: echo "FCFLAGS=-m64 -g  -traceback -heap-arrays -assume realloc_lhs -extend-source 132 -check bounds,uninit,pointers,stack -stand f08" >> $GITHUB_ENV
+    - name: Environmental variables - nvfortran
+      if: contains(matrix.container, 'nvfortran')
+      run: echo "FCFLAGS=-Mallocatable=03 -Mstandard -Mbounds -Mchkptr -Kieee -Mchkstk" >> $GITHUB_ENV
+
+    - name: Make library, examples, tests
+      shell: bash
+      env:
+        RTE_KERNELS: ${{ matrix.rte-kernels }}
+      run: |
+        source /opt/intel/oneapi/setvars.sh || true
+        cd ${RRTMGP_ROOT}
+        ${FC} --version
+        make libs
+    ############################################################################
+    - name: Cache RFMIP files
+      id: cache-rfmip-files
+      uses: actions/cache@v2
+      with:
+        path: /home/runner/rfmip-files # Same as #{RFMIP_DIR}
+        key: rfmip-files
+
+    - name: Stage RFMIP files
+      if: steps.cache-rfmip-files.outputs.cache-hit != 'true'
+      run: |
+        mkdir -p ${RFMIP_DIR}
+        cd ${RFMIP_DIR}
+        python ${RRTMGP_ROOT}/examples/rfmip-clear-sky/stage_files.py
+    ############################################################################
+    - name: Run examples, tests
+      shell: bash
+      env:
+        LD_LIBRARY_PATH: /home/runner/netcdf-c/lib
+      run: |
+        source /opt/intel/oneapi/setvars.sh || true
+        export LD_LIBRARY_PATH=${NFHOME}/lib:${LD_LIBRARY_PATH}
+        make tests
+    - name: Comparison
+      run: make check
+    ############################################################################
+    - name: Validation plots
+      if: contains(matrix.container, 'ifort') && contains(matrix.rte-kernels, 'default')
+      run: |
+        cd ${RRTMGP_ROOT}/tests
+        python validation-plots.py
+    - name: Upload plots
+      if: contains(matrix.container, 'ifort') && contains(matrix.rte-kernels, 'default')
+      uses: actions/upload-artifact@v2
+      with:
+        name: valdiation-plot
+        path: tests/validation-figures.pdf

.github/workflows/continuous-integration.yml

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+name: Continuous Integration
+on: [push, pull_request]
+
+jobs:
+  CI:
+    runs-on: ubuntu-20.04
+    strategy:
+      matrix:
+        fortran-compiler:  [gfortran-9, gfortran-10]
+        rte-kernels: [default, openacc]
+    env:
+      FC: ${{ matrix.fortran-compiler }}
+      FCFLAGS: "-ffree-line-length-none -m64 -std=f2008 -march=native -fbounds-check -finit-real=nan -g -DUSE_CBOOL"
+      CC: gcc
+      NCHOME: /home/runner/netcdf-c
+      NFHOME: /home/runner/netcdf-fortran
+      RFMIP_DIR: /home/runner/rfmip-files
+    steps:
+    - name: Update system packages
+      run: sudo apt-get update
+    ############################################################################
+    #
+    # Compilers....
+    #
+    # Gfortran 10 not available in Github CI stack, so install
+    #
+    - name: gfortran-10 setup compiler
+      if: contains(matrix.fortran-compiler, 'gfortran-10')
+      run: |
+        sudo apt-get install gfortran-10 gcc-10
+        echo "CC=gcc-10" >> $GITHUB_ENV
+
+    ############################################################################
+    #
+    # Netcdf C and Fortran
+    #
+    - name: Install HDF5 library
+      run: |
+        sudo apt-get install libhdf5-dev libcurl4-gnutls-dev hdf5-helpers
+        dpkg -L libhdf5-dev
+
+    # Skipping this for now - netCDF configure doesn't see the HDF libararies
+    - name: cache-netcdf-c
+      id: cache-netcdf-c
+      uses: actions/cache@v2
+      with:
+        path: /home/runner/netcdf-c
+        key: netcdf-c-4.7.4a-${{ runner.os }}-${{ matrix.fortran-compiler }}
+
+    - name: Install netcdf C library from source
+      if: steps.cache-netcdf-c.outputs.cache-hit != 'true'
+      env:
+        CPPFLAGS: -I/usr/include/hdf5/serial
+        LDFLAGS: -L/usr/lib/x86_64-linux-gnu/hdf5/serial/
+      run: |
+        ${CC} --version
+        git clone https://github.com/Unidata/netcdf-c.git --branch v4.7.4
+        cd netcdf-c
+        ls /usr/include
+        ./configure --prefix=${NCHOME}
+        make -j
+        sudo make install
+
+    # Would be great to encode version info
+    - name: cache-netcdf-fortran
+      id: cache-netcdf-fortran
+      uses: actions/cache@v2
+      with:
+        path: /home/runner/netcdf-fortran
+        key: netcdf-fortran-4.5.3-${{ runner.os }}-${{ matrix.fortran-compiler }}
+
+    - name: Build NetCDF Fortran library
+      # Here too it would be nice to use the environment to specify netcdf-c location
+      env:
+        CPPFLAGS: -I/home/runner/netcdf-c/include
+        LDFLAGS: -L/home/runner/netcdf-c/lib
+        LD_LIBRARY_PATH: /home/runner/netcdf-c/lib
+        FCFLAGS: -fPIC
+      if: steps.cache-netcdf-fortran.outputs.cache-hit != 'true'
+      run: |
+        echo ${TEST}
+        ${FC} --version
+        git clone https://github.com/Unidata/netcdf-fortran.git --branch v4.5.3
+        cd netcdf-fortran
+        echo ${CPPFLAGS}
+        ./configure --prefix=${NFHOME}
+        make -j
+        sudo make install
+    ############################################################################
+    # Checks out repository under $GITHUB_WORKSPACE
+    - name: Check out code
+      uses: actions/checkout@v2
+
+    - name: Environmental variables
+      run: echo "RRTMGP_ROOT=${GITHUB_WORKSPACE}"        >> $GITHUB_ENV
+
+    - name: Make library, examples, tests
+      env:
+        RTE_KERNELS: ${{ matrix.rte-kernels }}
+      run: |
+        cd ${RRTMGP_ROOT}
+        ${FC} --version
+        make libs
+
+    ############################################################################
+    # Set up Python and packages
+    #
+    - name: Set up Python
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.7
+    - name: Setup conda
+      uses: s-weigand/setup-conda@v1
+      with:
+        python-version: 3.7
+    - name: Install python packages
+      run: conda install --yes urllib3 netcdf4 xarray dask scipy matplotlib seaborn colorcet
+    ############################################################################
+    - name: Cache RFMIP files
+      id: cache-rfmip-files
+      uses: actions/cache@v2
+      with:
+        path: /home/runner/rfmip-files # Same as #{RFMIP_DIR}
+        key: rfmip-files
+
+    - name: Stage RFMIP files
+      if: steps.cache-rfmip-files.outputs.cache-hit != 'true'
+      run: |
+        mkdir -p ${RFMIP_DIR}
+        cd ${RFMIP_DIR}
+        python ${RRTMGP_ROOT}/examples/rfmip-clear-sky/stage_files.py
+    ############################################################################
+    # Would be great to encode version info
+    - name: Run examples, tests
+      env:
+        LD_LIBRARY_PATH: /home/runner/netcdf-c/lib
+      run: |
+        export LD_LIBRARY_PATH=${NFHOME}/lib:${LD_LIBRARY_PATH}
+        make tests
+    - name: Comparison
+      run: |
+        make check

Compiler-flags.md

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+# Compiler flag Examples
+
+Before using the Makefiles supplied with the `RTE+RRTMGP` repository, the environment variables `FC` and
+`FCFLAGS`, identifying the Fortran compiler and flags passed to it, need to be set. Here are some examples
+used during development and testing.
+
+To build any of the executables in `examples/` or `tests` the locations of the C and Fortran netCDF libraries
+need to be set via environment variables `NCHOME` and `NFHOME`, and the variable `RRTMGP_ROOT` must be set to the
+root of the RTE+RRTMGP installation.
+
+## Gnu Fortran
+`FC: gfortran-8` or `gfortran-9` or `gfortran-10`
+### Debugging flags
+`FCFLAGS: "-ffree-line-length-none -m64 -std=f2008 -march=native -fbounds-check -finit-real=nan -DUSE_CBOOL"`  
+### Even stricter debugging flags
+`FCFLAGS: "-ffree-line-length-none -m64 -std=f2008 -march=native -fbounds-check -fbacktrace -finit-real=nan -DUSE_CBOOL -pedantic -g -Wall"`  
+
+## Intel Fortran
+`FC: ifort`  
+### Debugging flags
+`FCFLAGS: "-m64 -g -traceback -heap-arrays -assume realloc_lhs -extend-source 132 -check bounds,uninit,pointers,stack -stand f08"`  
+### Optimization flags:  
+`FCFLAGS:"-m64 -O3 -g -traceback -heap-arrays -assume realloc_lhs -extend-source 132"`
+
+## PGI Fortran
+`FC: pgfortran` or `FC: nvfortran` (if using the Nvidia HPC SDK)
+### Debugging flags
+`FCFLAGS: "-g -Minfo -Mbounds -Mchkptr -Mstandard -Kieee -Mchkstk -Mallocatable=03  -Mpreprocess"`
+### Optimization flags:  
+`FCFLAGS: "-m64 -O3 -g -traceback -heap-arrays -assume realloc_lhs -extend-source 132"`

Makefile

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+#
+# Top-level Makefile
+#
+.PHONY: libs tests check
+all: libs tests check
+
+libs:
+	make -C build -j
+	make -C tests -j 1
+	make -C examples/all-sky -j
+	make -C examples/rfmip-clear-sky -j
+
+tests:
+	make -C examples/rfmip-clear-sky tests
+	make -C examples/all-sky         tests
+	make -C tests                    tests
+
+check:
+	make -C examples/rfmip-clear-sky check
+	make -C examples/all-sky         check
+	make -C tests                    check
+
+clean:
+	make -C build clean
+	make -C examples/rfmip-clear-sky clean
+	make -C examples/all-sky         clean
+	make -C tests                    clean