Merge branch 'master' of github.com:TREX-CoE/qmckl

.github/workflows/test-build.yml

@@ -18,70 +18,94 @@ jobs:
     - name: Install dependencies
       run: sudo apt-get install emacs autoconf libhdf5-dev
 
-    - name: Install trexio
+    #- name: Install trexio from the distribution tarball
+    #  run: |
+    #    export TAG=v2.1.0
+    #    export VERSION=2.1.0
+    #    wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
+    #    tar -zxf trexio-${VERSION}.tar.gz
+    #    cd trexio-${VERSION}
+    #    ./configure --prefix=/usr
+    #    make -j 4
+    #    sudo make install
+    - name: Install the latest TREXIO from the GitHub clone
       run: |
-        export TAG=v2.1.0
-        export VERSION=2.1.0
-        wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
-        tar -zxf trexio-${VERSION}.tar.gz
-        cd trexio-${VERSION}
+        git clone https://github.com/TREX-CoE/trexio.git
+        cd trexio
+        ./autogen.sh
         ./configure --prefix=/usr
-        make -j 8
+        make -j 4
         sudo make install
 
-    - name: Build
+    - name: Build QMCkl
       run: |
         ./autogen.sh
         ./configure --enable-silent-rules --enable-debug
-        make -j 8
+        make -j 4
 
     - name: Run test
-      run: |
-        make -j check
+      run: make -j 4 check
 
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2
       with:
-        name: test-report
+        name: test-report-ubuntu
         path: test-suite.log
 
     - name: Dist test
-      run: |
-        make distcheck
+      run: make distcheck
 
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2
       with:
-        name: dist-report
+        name: dist-report-ubuntu
         path: test-suite.log
 
+  x86_macos:
 
-#  x86_macos:
-#
-#    runs-on: macos-latest
-#    name: x86 MacOS latest
-#
-#    steps:
-#    - uses: actions/checkout@v2
-#    - name: install dependencies
-#      run: |
-#        brew install gfortran-10
-#        brew install emacs
-#        brew install autoconf automake libtool
-#    - name: install trexio
-#      run: |
-#        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
-#        tar -zxf trexio-1.0.0.tar.gz
-#        cd trexio-1.0.0
-#        ./configure
-#        make -j 8
-#        sudo make install
-#    - name: Run test
-#      run: |
-#        ./autogen.sh
-#        ./configure --enable-silent-rules --enable-debug
-#        make -j 8
-#        make -j check
-#        make distcheck
+    runs-on: macos-latest
+    name: x86 MacOS latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: install dependencies
+      run: brew install emacs hdf5 automake pkg-config
+      
+    - name: Symlink gfortran (macOS)
+      if: runner.os == 'macOS'
+      run: |
+        # make sure gfortran is available
+        # https://github.com/actions/virtual-environments/issues/2524
+        # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
+        sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
+        sudo mkdir /usr/local/gfortran
+        sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
+        gfortran --version
+
+    - name: Install the latest TREXIO from the GitHub clone
+      run: |
+        git clone https://github.com/TREX-CoE/trexio.git
+        cd trexio
+        ./autogen.sh
+        ./configure --prefix=${PWD}/_install --enable-silent-rules
+        make -j 4
+        make install
+
+    - name: Build QMCkl
+      run: |
+        export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
+        ./autogen.sh
+        ./configure --enable-silent-rules --enable-debug
+        make -j 4
+
+    - name: Run test
+      run: make -j 4 check
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: test-report-macos
+        path: test-suite.log

configure.ac

@@ -75,7 +75,6 @@ AC_PROG_CC
 m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
 AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
 AC_PROG_CC_C_O
-AC_PROG_F77
 AC_PROG_FC
 AC_PROG_FC_C_O
 AC_FC_SRCEXT([f90])

share/qmckl/test_data/chbrclf/metadata.txt

@@ -2,10 +2,12 @@ rank_metadata_code 0
 rank_metadata_author 0
 metadata_code_num_isSet 0 
 metadata_author_num_isSet 0 
+metadata_unsafe_isSet 0 
 len_metadata_package_version 6
 metadata_package_version
-2.0.0
+2.2.0
 len_metadata_description 0
 metadata_description
 metadata_code
 metadata_author
+metadata_unsafe_isSet 0