Merge branch 'master' into gauge_invariant_helicity

.github/workflows/build.yml

@@ -8,7 +8,6 @@ jobs:
       fail-fast: false
     env:
       SPEC_PATH: ${{ github.workspace }}
-      PYTHONPATH: ${{ github.workspace }}/Utilities/pythontools
       OMPI_ALLOW_RUN_AS_ROOT: 1
       OMPI_ALLOW_RUN_AS_ROOT_CONFIRM: 1
     steps:
@@ -22,6 +21,8 @@ jobs:
         sudo apt-get update
         sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-103 libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev 
         pip3 install --user numpy f90nml scikit-build scipy h5py matplotlib
+        cd ${{ github.workspace }}/Utilities/pythontools
+        pip3 install -v .
     - name: compile_xspec
       run: |
         cd ${SPEC_PATH}
@@ -33,14 +34,12 @@ jobs:
     - name: run_fast_cartesian
       run: |
         cd ${SPEC_PATH}/ci/G1V03L2Fi
-        echo ${PYTHONPATH}
         export OMP_NUM_THREADS=1
         mpiexec -n 2 --allow-run-as-root ${SPEC_PATH}/xspec G1V03L2Fi.001.sp
         python3 -m py_spec.ci.test compare.h5 G1V03L2Fi.001.sp.h5 
     - name: run_fast_cylinder
       run: |
         cd ${SPEC_PATH}/ci/G2V32L1Fi
-        echo ${PYTHONPATH}
         export OMP_NUM_THREADS=1
         mpiexec -n 2 --allow-run-as-root ${SPEC_PATH}/xspec G2V32L1Fi.001.sp
         python3 -m py_spec.ci.test compare.h5 G2V32L1Fi.001.sp.h5 

.github/workflows/build_cmake.yml

@@ -8,7 +8,6 @@ jobs:
       fail-fast: false
     env:
       SPEC_PATH: ${{ github.workspace }}
-      PYTHONPATH: ${{ github.workspace }}/Utilities/pythontools
       OMPI_ALLOW_RUN_AS_ROOT: 1
       OMPI_ALLOW_RUN_AS_ROOT_CONFIRM: 1
     steps:
@@ -20,6 +19,8 @@ jobs:
         pip3 install --upgrade pip
         pip3 install --user ninja cmake scipy
         pip3 install --user numpy f90nml scikit-build scipy h5py matplotlib
+        cd ${{ github.workspace }}/Utilities/pythontools
+        pip3 install -v .
     - name: Build & Test
       uses: ashutoshvarma/action-cmake-build@master
       with:
@@ -39,14 +40,12 @@ jobs:
     - name: run_fast_cartesian
       run: |
         cd ${SPEC_PATH}/ci/G1V03L2Fi
-        echo ${PYTHONPATH}
         export OMP_NUM_THREADS=1
         mpiexec -n 2 --allow-run-as-root $SPEC_PATH/install/bin/xspec G1V03L2Fi.001.sp
         python3 -m py_spec.ci.test compare.h5 G1V03L2Fi.001.sp.h5 
     - name: run_fast_cylinder
       run: |
         cd ${SPEC_PATH}/ci/G2V32L1Fi
-        echo ${PYTHONPATH}
         export OMP_NUM_THREADS=1
         mpiexec -n 2 --allow-run-as-root $SPEC_PATH/install/bin/xspec G2V32L1Fi.001.sp
         python3 -m py_spec.ci.test compare.h5 G2V32L1Fi.001.sp.h5 

.github/workflows/py_spec.yml

@@ -18,8 +18,8 @@ jobs:
     - name: Install dependencies
       working-directory: ${{ env.PY_SPEC_DIR }}
       run: |
-        pip3 install -r requirements.txt
-        pip3 install setuptools wheel twine      
+        pip install --upgrade pip
+        pip3 install setuptools wheel twine
 
     - name: Build py_spec
       working-directory: ${{ env.PY_SPEC_DIR }}

.github/workflows/python_wrapper.yml

@@ -6,26 +6,25 @@ jobs:
     name: python_wrapper build
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
 
     # Python3 should be pre-installed on 'ubuntu-latest'
     - name: Python version info
       run: |
-        python3 --version
-        pip3 --version
+        python --version
+        pip --version
 
     - name: Install dependencies
       run: |
         sudo apt-get update
-        sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-103 libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev cmake ninja-build
-        pip3 install --user numpy f90nml scikit-build
-        pip3 install --user git+https://github.com/zhucaoxiang/f90wrap
+        sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-dev libfftw3-bin libfftw3-dev  libopenblas-dev cmake ninja-build
+        pip install  numpy f90nml scikit-build scipy meson meson-python
+        pip install f90wrap
 
     - name: Build python_wrapper
       run: |
-        python3 setup.py bdist_wheel
-        pip3 install --user dist/*.whl
+        pip install .
         
     - name: Test if installation is ok
       run: |
-        python3 -c "import spec; print('success')"
+        python -c "import spec; print('success')"

.gitignore

@@ -57,3 +57,7 @@ _skbuild/
 # Temp fortran files
 src/mxspech.f90
 src/msphdf5.f90
+
+# Apple Mac related
+.DS_Store
+

CMakeLists.txt

@@ -49,6 +49,17 @@ else ()
     endif ()
 endif ()
 
+
+if(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -DIFORT")
+endif()
+
+if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+    if(CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER "10.0")
+        set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch")
+    endif()
+endif()
+
 find_program(AWK awk mawk gawk)
 
 # Find LAPACK
@@ -60,11 +71,11 @@ find_program(AWK awk mawk gawk)
 # If Intel MKL is not desired, change BLA_VENDOR variabale during configuration
 #set(BLA_VENDOR Intel10_64lp CACHE STRING 
 #    "Define BLAS vendor. Some of the popular options are Intel10_64lp OpenBLAS Apple Generic")
-find_package (BLAS REQUIRED)
-message(STATUS "BLAS vendor is ${BLA_VENDOR}")
-if (NOT ${BLA_VENDOR} MATCHES "^Intel" AND NOT ${BLA_VENDOR} MATCHES "^OpenBLAS")
-    find_package (LAPACK REQUIRED)
-endif()
+# find_package (BLAS REQUIRED)
+# message(STATUS "BLAS vendor is ${BLA_VENDOR}")
+# if (NOT ${BLA_VENDOR} MATCHES "^Intel" AND NOT ${BLA_VENDOR} MATCHES "^OpenBLAS")
+find_package (LAPACK REQUIRED)
+#endif()
 
 # Find FFTW3.
 # Intel oneAPI has FFT3 available as part of MKL. Just linking against MKL gives FFTW functionality.