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

2024-07-18 00:43:51 +02:00 · 2022-02-09 14:37:45 +01:00 · 2022-02-09 14:37:45 +01:00 · e9f79c144a
commit e9f79c144a
parent 484c0a7d5c db27b0614d
4 changed files with 107 additions and 72 deletions
--- a/.github/workflows/test-build.yml
+++ b/.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:$PKG_CONFIG_PATH
+        ./autogen.sh
+        ./configure --enable-silent-rules --enable-debug
+        make -j 4
+
+    - name: Run test
+      run: make -j 4 check
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: test-report-macos
+        path: test-suite.log
--- a/configure.ac
+++ b/configure.ac
@ -75,7 +75,6 @@ AC_PROG_CC
 m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
 AS_IF([test "$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])
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@ -64,7 +64,6 @@
 (org-babel-lob-ingest "../tools/lib.org")
 #+end_src

-
  #+begin_src c :tangle (eval h_private_func)
 #ifndef QMCKL_JASTROW_HPF
 #define QMCKL_JASTROW_HPF
@ -1352,43 +1351,55 @@ integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, resc
 end function qmckl_compute_asymp_jasb_f
    #+end_src

+#+begin_src c :comments org :tangle (eval c) :noweb yes
+qmckl_exit_code qmckl_compute_asymp_jasb (
+	  const qmckl_context context,
+	  const int64_t bord_num,
+	  const double* bord_vector,
+	  const double rescale_factor_kappa_ee,
+	  double* const asymp_jasb ) {
+
+    double    kappa_inv, x, asym_one;
+
+    kappa_inv = 1.0 / rescale_factor_kappa_ee;
+
+    if (context == QMCKL_NULL_CONTEXT){
+      return QMCKL_INVALID_CONTEXT;
+    }
+
+    if (bord_num <= 0) {
+      return QMCKL_INVALID_ARG_2;
+    }
+
+    asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
+    asymp_jasb[0] = asym_one; 
+    asymp_jasb[1] = 0.5 * asym_one;
+
+    for (int i = 0 ; i <= 1; ++i) {
+      x = kappa_inv;
+      for (int p = 1; p < bord_num; ++p){
+        x = x * kappa_inv;
+        asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
+      }
+    } 
+
+  return QMCKL_SUCCESS;
+}
+#+end_src
+
    #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))

    #+RESULTS:
-    #+BEGIN_src c :tangle (eval h_func) :comments org
+    #+begin_src c :tangle (eval h_func) :comments org
    qmckl_exit_code qmckl_compute_asymp_jasb (
 	  const qmckl_context context,
 	  const int64_t bord_num,
 	  const double* bord_vector,
 	  const double rescale_factor_kappa_ee,
 	  double* const asymp_jasb ); 
-    #+END_src
+    #+end_src


-    #+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
-
-    #+RESULTS:
-    #+BEGIN_src f90 :tangle (eval f) :comments org :exports none
-    integer(c_int32_t) function qmckl_compute_asymp_jasb &
-	(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
-	bind(C) result(info)
-
-      use, intrinsic :: iso_c_binding
-      implicit none
-
-      integer (c_int64_t) , intent(in)  , value :: context
-      integer (c_int64_t) , intent(in)  , value :: bord_num
-      real    (c_double ) , intent(in)          :: bord_vector(bord_num + 1)
-      real    (c_double ) , intent(in)  , value :: rescale_factor_kappa_ee
-      real    (c_double ) , intent(out)         :: asymp_jasb(2)
-
-      integer(c_int32_t), external :: qmckl_compute_asymp_jasb_f
-      info = qmckl_compute_asymp_jasb_f &
-	     (context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)
-
-    end function qmckl_compute_asymp_jasb
-    #+END_src
-
 *** Test
    #+name: asymp_jasb
    #+begin_src python :results output :exports none :noweb yes
--- a/share/qmckl/test_data/chbrclf/metadata.txt
+++ b/share/qmckl/test_data/chbrclf/metadata.txt
@ -2,9 +2,10 @@ 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