From 3ffabb3ab02a549e5ed6b2e5dbe40fbd8285e2fb Mon Sep 17 00:00:00 2001 From: foxtran <39676482+foxtran@users.noreply.github.com> Date: Tue, 4 Feb 2025 22:49:10 +0100 Subject: [PATCH 1/3] Fix double print of ancopt header (#1166) Signed-off-by: Igor S. Gerasimov --- src/prog/main.F90 | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/prog/main.F90 b/src/prog/main.F90 index 746278bea..7c039e356 100644 --- 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) From 636caeca621c5930adad7d2b1a5c1c068c0f2ebb Mon Sep 17 00:00:00 2001 From: foxtran <39676482+foxtran@users.noreply.github.com> Date: Tue, 4 Feb 2025 22:58:03 +0100 Subject: [PATCH 2/3] Fix multiple open of xtbscreen.xyz in local.f90 (xtb/iff test) (#1167) Signed-off-by: Igor S. Gerasimov --- src/local.f90 | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/src/local.f90 b/src/local.f90 index 3b81dbdaa..733b9aa52 100644 --- 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 From ee064757917ff828a139010d56ec529a812efd28 Mon Sep 17 00:00:00 2001 From: foxtran <39676482+foxtran@users.noreply.github.com> Date: Wed, 5 Feb 2025 08:17:25 +0100 Subject: [PATCH 3/3] Fix ubuntu-latest CI and introduce Arm validation (#1165) Signed-off-by: Igor S. Gerasimov --- .github/workflows/fortran-build.yml | 43 +++++++++++++++++++---------- 1 file changed, 29 insertions(+), 14 deletions(-) diff --git a/.github/workflows/fortran-build.yml b/.github/workflows/fortran-build.yml index ae22fe49a..d931a7eb6 100644 --- 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 @@ -55,9 +57,10 @@ 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 @@ -65,10 +68,14 @@ jobs: 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 }} @@ -85,8 +92,8 @@ 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 @@ -94,6 +101,10 @@ jobs: 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 @@ -115,8 +126,8 @@ 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 @@ -124,6 +135,10 @@ jobs: 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