Enable CMake Debug builds (#1184)

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 26, 2025 · a6eb672 · a6eb672
1 parent 019937e
commit a6eb672
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Showing 3 changed files with 8 additions and 6 deletions.
diff --git a/.github/workflows/fortran-build.yml b/.github/workflows/fortran-build.yml
@@ -60,7 +60,7 @@ jobs:
             os: [ubuntu-latest, ubuntu-24.04-arm]
             fc: [gfortran-14]
             cc: [gcc-14]
-            build: [Release]
+            build: [Release, Debug]
       steps:
          - name: Checkout code
            uses: actions/checkout@v4
@@ -82,7 +82,7 @@ jobs:
          - name: Build project
            run: cmake --build ${{ env.BUILD_DIR }}
          - name: Run unit tests
-           run: ctest --parallel --output-on-failure -R 'xtb/*'
+           run: ctest --parallel --output-on-failure -R 'xtb/*' -E 'tblite/gfn1-xtb'
            working-directory: ${{ env.BUILD_DIR }}
            env:
             OMP_NUM_THREADS: 2,1

diff --git a/test/unit/test_hessian.f90 b/test/unit/test_hessian.f90
@@ -25,6 +25,7 @@ module test_hessian
    use xtb_type_param
    use xtb_type_data
    use xtb_type_environment
+   use xtb_mctc_symbols, only : symbolLength
 
    use xtb_xtb_calculator, only : TxTBCalculator
    use xtb_main_setup, only : newXTBCalculator, newWavefunction
@@ -52,7 +53,7 @@ subroutine test_gfn1_hessian(error)
    type(error_type), allocatable, intent(out) :: error
    integer, parameter :: nat = 3
    real(wp),parameter :: thr = 1.0e-7_wp
-   character(len=*), parameter :: sym(nat) = ["O", "H", "H"]
+   character(len=*), parameter :: sym(nat) = [character(len=symbolLength) :: "O", "H", "H"]
    real(wp), parameter :: xyz(3, nat) = reshape([&
       & 0.00000000000000_wp,    0.00000000034546_wp,    0.18900383618455_wp, &
       & 0.00000000000000_wp,    1.45674735348811_wp,   -0.88650486059828_wp, &
@@ -148,7 +149,7 @@ subroutine test_gfn2_hessian(error)
    type(error_type), allocatable, intent(out) :: error
    integer, parameter :: nat = 3
    real(wp),parameter :: thr = 1.0e-7_wp
-   character(len=*), parameter :: sym(nat) = ["O", "H", "H"]
+   character(len=*), parameter :: sym(nat) = [character(len=symbolLength) :: "O", "H", "H"]
    real(wp), parameter :: xyz(3, nat) = reshape([&
       & 0.00000000000000_wp,   -0.00000000077760_wp,    0.18829790750029_wp, &
       & 0.00000000000000_wp,    1.45987612440076_wp,   -0.88615189669760_wp, &

diff --git a/test/unit/test_vertical.f90 b/test/unit/test_vertical.f90
@@ -24,6 +24,7 @@ module test_vertical
    use xtb_type_data
    use xtb_type_environment
    use xtb_vertical, only : vfukui
+   use xtb_mctc_symbols, only : symbolLength
 
    use xtb_xtb_calculator, only : TxTBCalculator
    use xtb_main_setup, only : newXTBCalculator, newWavefunction
@@ -51,7 +52,7 @@ subroutine test_gfn1_fukui(error)
    type(error_type), allocatable, intent(out) :: error
    integer, parameter :: nat = 4
    real(wp),parameter :: thr = 1.0e-2_wp
-   character(len=*), parameter :: sym(nat) = ["B", "F", "F", "F"]
+   character(len=*), parameter :: sym(nat) = [character(len=symbolLength) :: "B", "F", "F", "F"]
    real(wp), parameter :: xyz(3, nat) = reshape([&
       & -4.41826178485383_wp, 2.18219865869875_wp, -0.29163266946828_wp, &
       & -3.14927320876938_wp, 1.86405526998014_wp,  1.78831473195343_wp, &
@@ -102,7 +103,7 @@ subroutine test_gfn2_fukui(error)
    type(error_type), allocatable, intent(out) :: error
    integer, parameter :: nat = 4
    real(wp),parameter :: thr = 1.0e-2_wp
-   character(len=*), parameter :: sym(nat) = ["B", "F", "F", "F"]
+   character(len=*), parameter :: sym(nat) = [character(len=symbolLength) :: "B", "F", "F", "F"]
    real(wp), parameter :: xyz(3, nat) = reshape([&
       & -4.41826178485383_wp, 2.18219865869875_wp, -0.29163266946828_wp, &
       & -3.14927320876938_wp, 1.86405526998014_wp,  1.78831473195343_wp, &