[SCF] adjust lshift based on homo-lumo gap, [CI] update reference out…

…put files
ExaChem · Dec 20, 2023 · bda098b · bda098b
1 parent eb20798
commit bda098b
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Showing 13 changed files with 763 additions and 59 deletions.
diff --git a/.github/workflows/c-cpp.yaml b/.github/workflows/c-cpp.yaml
@@ -19,7 +19,7 @@ jobs:
       matrix:
         os: 
           - [self-hosted, ubuntu18]
-          - [self-hosted, macos]
+          # - [self-hosted, macos]
         backend:
           - ga
           - upcxx
@@ -68,23 +68,23 @@ jobs:
             backend: ga
             use_cuda: no-cuda
             use_scalapack: scalapack
-          - os: [self-hosted, macos]
-            mpi_impl: openmpi
-            cxx: g++
-            cc: gcc
-            fc: gfortran
-            backend: ga
-            use_cuda: no-cuda
-            use_scalapack: no-scalapack
-        exclude:
-          - os: [self-hosted, macos]
-            mpi_impl: openmpi
-            cxx: g++
-            cc: gcc
-            fc: gfortran
-            backend: upcxx
-            use_cuda: no-cuda
-            use_scalapack: no-scalapack
+        #   - os: [self-hosted, macos]
+        #     mpi_impl: openmpi
+        #     cxx: g++
+        #     cc: gcc
+        #     fc: gfortran
+        #     backend: ga
+        #     use_cuda: no-cuda
+        #     use_scalapack: no-scalapack
+        # exclude:
+        #   - os: [self-hosted, macos]
+        #     mpi_impl: openmpi
+        #     cxx: g++
+        #     cc: gcc
+        #     fc: gfortran
+        #     backend: upcxx
+        #     use_cuda: no-cuda
+        #     use_scalapack: no-scalapack
       fail-fast: true
 
     env:
@@ -102,12 +102,12 @@ jobs:
         echo "simd=$(${GITHUB_WORKSPACE}/.github/workflows/scripts/check_simd.sh)" >> $GITHUB_ENV
       shell: bash
 
-    - name: Set cache path mac
-      if: ${{ matrix.os[1] == 'macos' }}
-      id: set-cache-path-mac
-      run: |
-        echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
-      shell: bash
+    # - name: Set cache path mac
+    #   if: ${{ matrix.os[1] == 'macos' }}
+    #   id: set-cache-path-mac
+    #   run: |
+    #     echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
+    #   shell: bash
 
     - name: Set cache path linux
       if: ${{ matrix.os[1] == 'ubuntu18' }}
@@ -145,13 +145,13 @@ jobs:
         echo "CC=$(which clang)" >> $GITHUB_ENV
         echo "CXX=$(which clang++)" >> $GITHUB_ENV
 
-    - name: macos env
-      if: ${{ matrix.os[1] == 'macos' }}
-      shell: bash
-      run: |
-        echo "CC=gcc-12" >> $GITHUB_ENV
-        echo "CXX=g++-12" >> $GITHUB_ENV
-        echo "EC_NPROC=2" >> $GITHUB_ENV
+    # - name: macos env
+    #   if: ${{ matrix.os[1] == 'macos' }}
+    #   shell: bash
+    #   run: |
+    #     echo "CC=gcc-13" >> $GITHUB_ENV
+    #     echo "CXX=g++-13" >> $GITHUB_ENV
+    #     echo "EC_NPROC=2" >> $GITHUB_ENV
 
     - name: Cache install steps (backend = ga)
       if: ${{ matrix.backend == 'ga' }}