diff --git a/.github/workflows/fortran-build.yml b/.github/workflows/fortran-build.yml index ec2a06fb8..3130e45f2 100644 --- a/.github/workflows/fortran-build.yml +++ b/.github/workflows/fortran-build.yml @@ -115,9 +115,13 @@ jobs: mingw-w64-${{ matrix.arch }}-gcc-fortran mingw-w64-${{ matrix.arch }}-openblas mingw-w64-${{ matrix.arch }}-lapack - mingw-w64-${{ matrix.arch }}-meson + mingw-w64-${{ matrix.arch }}-python + mingw-w64-${{ matrix.arch }}-python-pip mingw-w64-${{ matrix.arch }}-ninja + - name: Install meson + run: pip install meson==0.56 + - name: Configure build run: meson setup ${{ env.BUILD_DIR }} -Dla_backend=netlib --warnlevel=0 env: diff --git a/src/extern/turbomole.f90 b/src/extern/turbomole.f90 index 372f64fdc..b2672a164 100644 --- a/src/extern/turbomole.f90 +++ b/src/extern/turbomole.f90 @@ -39,7 +39,7 @@ subroutine external_turbomole(n,at,xyz,nel,nopen,grd,eel,g,dip,lsolv) inquire(file='gradient', exist=exist) if (exist .and. grd) then call rdtm(n,grd,eel,g,xyz_cached) - cache = any(abs(xyz_cached - xyz) < 1.e-10_wp) + cache = all(abs(xyz_cached - xyz) < 1.e-10_wp) end if if (.not.cache) then call wrtm(n,at,xyz) @@ -60,7 +60,7 @@ subroutine external_turbomole(n,at,xyz,nel,nopen,grd,eel,g,dip,lsolv) inquire(file='gradient', exist=exist) if (exist .and. grd) then call rdtm(n,grd,eel,g,xyz_cached) - cache = any(abs(xyz_cached - xyz) < 1.e-10_wp) + cache = all(abs(xyz_cached - xyz) < 1.e-10_wp) end if if (.not.cache) then call wrtm(n,at,xyz) @@ -83,7 +83,7 @@ subroutine external_turbomole(n,at,xyz,nel,nopen,grd,eel,g,dip,lsolv) inquire(file='gradient', exist=exist) if (exist .and. grd) then call rdtm(n,grd,eel,g,xyz_cached) - cache = any(abs(xyz_cached - xyz) < 1.e-10_wp) + cache = all(abs(xyz_cached - xyz) < 1.e-10_wp) end if if (.not.cache) then call wrtm(n,at,xyz)