Merge branch 'main' into fix/docking-test

grimme-lab · Feb 5, 2025 · 74227f2 · 74227f2
2 parents eb074d5 + ee06475
commit 74227f2
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Showing 3 changed files with 32 additions and 22 deletions.
diff --git a/.github/workflows/fortran-build.yml b/.github/workflows/fortran-build.yml
@@ -9,15 +9,13 @@ jobs:
          fail-fast: false
          matrix:
             os: [macos-latest, ubuntu-latest]
-            version: [12]
+            version: [12, 13, 14]
             include:
-               - os: ubuntu-latest
+               - os: ubuntu-22.04
                  version: 10
-               - os: ubuntu-latest
+               - os: ubuntu-22.04
                  version: 11
-               - os: macos-latest
-                 version: 13
-               - os: macos-latest
+               - os: ubuntu-24.04-arm
                  version: 14
       steps:
          - name: Checkout code
@@ -33,6 +31,10 @@ jobs:
             echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
             echo "LDFLAGS=-L/opt/homebrew/opt/openblas/lib" >> $GITHUB_ENV
             echo "CPPFLAGS=-I/opt/homebrew/opt/openblas/include" >> $GITHUB_ENV
+         - name: Install OpenBLAS (ubuntu-latest)
+           if: ${{ matrix.os == 'ubuntu-latest' || contains(matrix.os, 'ubuntu-24.04') }}
+           run: |
+            sudo apt-get install libopenblas-dev
          - name: Install meson
            run: pip install meson ninja cmake
          - name: Configure build
@@ -55,20 +57,25 @@ jobs:
       strategy:
          fail-fast: false
          matrix:
-            os: [ubuntu-latest]
-            fc: [gfortran-12]
-            cc: [gcc-12]
+            os: [ubuntu-latest, ubuntu-24.04-arm]
+            fc: [gfortran-14]
+            cc: [gcc-14]
+            build: [Release]
       steps:
          - name: Checkout code
            uses: actions/checkout@v4
          - name: Setup Python
            uses: actions/setup-python@v5
            with:
             python-version: 3.x
+         - name: Install OpenBLAS (ubuntu-latest)
+           if: ${{ matrix.os == 'ubuntu-latest' || contains(matrix.os, 'ubuntu-24.04') }}
+           run: |
+            sudo apt-get install libopenblas-dev
          - name: Install CMake
            run: pip install ninja cmake
          - name: Configure build
-           run: cmake -B ${{ env.BUILD_DIR }} -G Ninja
+           run: cmake -B ${{ env.BUILD_DIR }} -G Ninja -DCMAKE_BUILD_TYPE=${{ matrix.build }}
            env:
             FC: ${{ matrix.fc }}
             CC: ${{ matrix.cc }}
@@ -85,15 +92,19 @@ jobs:
          fail-fast: false
          matrix:
             os: [ubuntu-latest]
-            fc: [gfortran-12]
-            cc: [gcc-12]
+            fc: [gfortran-14]
+            cc: [gcc-14]
       steps:
          - name: Checkout code
            uses: actions/checkout@v4
          - name: Setup Python
            uses: actions/setup-python@v5
            with:
             python-version: 3.x
+         - name: Install OpenBLAS (ubuntu-latest)
+           if: ${{ matrix.os == 'ubuntu-latest' || contains(matrix.os, 'ubuntu-24.04') }}
+           run: |
+            sudo apt-get install libopenblas-dev
          - name: Install meson
            run: pip3 install meson==0.62.0 ninja cmake
          - name: Configure build
@@ -115,15 +126,19 @@ jobs:
          fail-fast: false
          matrix:
             os: [ubuntu-latest]
-            fc: [gfortran-12]
-            cc: [gcc-12]
+            fc: [gfortran-14]
+            cc: [gcc-14]
       steps:
          - name: Checkout code
            uses: actions/checkout@v4
          - name: Setup Python
            uses: actions/setup-python@v5
            with:
             python-version: 3.x
+         - name: Install OpenBLAS (ubuntu-latest)
+           if: ${{ matrix.os == 'ubuntu-latest' || contains(matrix.os, 'ubuntu-24.04') }}
+           run: |
+            sudo apt-get install libopenblas-dev
          - name: Install CMake
            run: pip3 install ninja cmake
          - name: Configure build

diff --git a/src/local.f90 b/src/local.f90
@@ -494,14 +494,12 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r
          enddo
       enddo
       new=k
-
-      if(set%pr_local) then 
-      call close_file(iscreen)
-      end if
       deallocate(wbo)
 
-
    endif
+
+   if(set%pr_local) call close_file(iscreen)
+
    !ccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 
    !> If the normal xtb mode is used with --lmo, set%pr_local is true and

diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -821,9 +821,6 @@ subroutine xtbMain(env, argParser)
             deallocate (set%opt_engine)
             call set_opt(env, 'engine', 'pbc_lbfgs')  ! use lbfgs
          end if
-         if (set%opt_engine == p_engine_rf) &
-            call ancopt_header(env%unit, set%veryverbose)
-         !! Print ANCopt header
 
          ! start optimization timer !
          call start_timing(3)