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

2024-07-18 17:03:43 +02:00 · 2022-02-03 18:31:20 +01:00 · 2022-02-03 18:31:20 +01:00 · ff5e620765
commit ff5e620765
parent 402fe7c9c8 eb34535d22
4 changed files with 218 additions and 224 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
@ -350,7 +350,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
  assert (ctx != NULL);

-  ctx->jastrow.uninitialized = (1 << 6) - 1;
+  ctx->jastrow.uninitialized = (1 << 5) - 1;

 /* Default values */

@ -634,7 +634,6 @@ qmckl_exit_code  qmckl_set_jastrow_type_nucl_vector  (qmckl_context context, con
 qmckl_exit_code  qmckl_set_jastrow_aord_vector       (qmckl_context context, const double * aord_vector);
 qmckl_exit_code  qmckl_set_jastrow_bord_vector       (qmckl_context context, const double * bord_vector);
 qmckl_exit_code  qmckl_set_jastrow_cord_vector       (qmckl_context context, const double * cord_vector);
-qmckl_exit_code  qmckl_set_jastrow_dependencies      (qmckl_context context);
   #+end_src

   #+NAME:pre2
@ -651,8 +650,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
 ctx->jastrow.uninitialized &= ~mask;
 ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
 if (ctx->jastrow.provided) {
-  //qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context);
-  //if (rc_ != QMCKL_SUCCESS) return rc_;
+  qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
+  if (rc_ != QMCKL_SUCCESS) return rc_;
 }

 return QMCKL_SUCCESS;
@ -919,30 +918,6 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
  <<post2>>
 }

-qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
-<<pre2>>
-
- /* Check for electron data */
-  if (!(ctx->electron.provided)) {
-    return qmckl_failwith( context,
-                           QMCKL_NOT_PROVIDED,
-                           "qmckl_provide_ee_distance",
-                           NULL);
-  }
-
- /* Check for nucleus data */
-  if (!(ctx->nucleus.provided)) {
-    return qmckl_failwith( context,
-                           QMCKL_NOT_PROVIDED,
-                           "qmckl_provide_en_distance",
-                           NULL);
-  }
-
-  int32_t mask = 1 << 6;
-
-  <<post2>>
-}
-
   #+end_src

 When the required information is completely entered, other data structures are
@ -989,13 +964,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
                           NULL);
  }

-  qmckl_exit_code rc = QMCKL_FAILURE;
+  qmckl_exit_code rc = QMCKL_SUCCESS;
  return rc;

- /* ----------------------------------- */
- /* Start calculation of data           */
- /* ----------------------------------- */
-  

 }
   #+end_src
@ -1427,8 +1398,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
 assert(rc == QMCKL_SUCCESS);
 rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
 assert(rc == QMCKL_SUCCESS);
-rc = qmckl_set_jastrow_dependencies(context);
-assert(rc == QMCKL_SUCCESS);

 /* Check if Jastrow is properly initialized */
 assert(qmckl_jastrow_provided(context));
--- a/share/qmckl/test_data/chbrclf/metadata.txt
+++ b/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