Fix caching logic in Turbomole calculator (#448)

- install meson from PyPI to avoid broken 0.57.x release from MSYS2
grimme-lab · Mar 2, 2021 · f6b888f · f6b888f
1 parent 943f424
commit f6b888f
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git 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
@@ -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)