Add fortitude linter

.github/workflows/build.yml

@@ -315,3 +315,19 @@ jobs:
     - name: Upload coverage report
       if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
       uses: codecov/codecov-action@v5
+
+  lint:
+    runs-on: ubuntu-latest
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v4
+
+    - uses: actions/setup-python@v5
+      with:
+        python-version: '3.x'
+
+    - name: Install pre-commit
+      run: pip install pre-commit
+
+    - name: Run pre-commit checks
+      run: pre-commit run -a

.pre-commit-config.yaml

@@ -0,0 +1,8 @@
+# See https://pre-commit.com for more information
+# See https://pre-commit.com/hooks.html for more hooks
+repos:
+  - repo: https://github.com/PlasmaFAIR/fortitude-pre-commit
+    rev: v0.9.0
+    hooks:
+      - id: fortitude
+        args: ["--fix", "--preview"]

app/main.f90

@@ -15,9 +15,9 @@
 
 program main
    use, intrinsic :: iso_fortran_env, only: output_unit, error_unit, input_unit
+   use mctc_cutoff, only: get_lattice_points
    use mctc_env, only: error_type, fatal_error, get_argument, wp
    use mctc_io, only: structure_type, read_structure, filetype, get_filetype
-   use mctc_cutoff, only: get_lattice_points
    use multicharge, only: mchrg_model_type, mchrg_model, new_eeq2019_model, &
       & new_eeqbc2025_model, get_multicharge_version, &
       & write_ascii_model, write_ascii_properties, write_ascii_results
@@ -44,7 +44,7 @@ program main
 
    call get_arguments(input, model_id, input_format, grad, charge, json, error)
    if (allocated(error)) then
-      write(error_unit, '(a)') error%message
+      write(error_unit, "(a)") error%message
       error stop
    end if
 
@@ -55,7 +55,7 @@ program main
       call read_structure(mol, input, error, input_format)
    end if
    if (allocated(error)) then
-      write(error_unit, '(a)') error%message
+      write(error_unit, "(a)") error%message
       error stop
    end if
 
@@ -70,10 +70,10 @@ program main
          read(unit, *, iostat=stat) charge
          if (stat == 0) then
             mol%charge = charge
-            write(output_unit, '(a,/)') &
+            write(output_unit, "(a,/)") &
                "[Info] Molecular charge read from '"//chargeinput//"'"
          else
-            write(output_unit, '(a,/)') &
+            write(output_unit, "(a,/)") &
                "[Warn] Could not read molecular charge read from '"//chargeinput//"'"
          end if
          close(unit)
@@ -88,7 +88,7 @@ program main
       call fatal_error(error, "Invalid model was choosen.")
    end if
    if (allocated(error)) then
-      write(error_unit, '(a)') error%message
+      write(error_unit, "(a)") error%message
       error stop
    end if
 
@@ -118,7 +118,7 @@ program main
       & energy, gradient, sigma, qvec, dqdr, dqdL)
 
    if (allocated(error)) then
-      write(error_unit, '(a)') error%message
+      write(error_unit, "(a)") error%message
       error stop
    end if
 
@@ -129,7 +129,7 @@ program main
       open(file=json_output, newunit=unit)
       call json_results(unit, "  ", energy=sum(energy), gradient=gradient, charges=qvec, cn=cn)
       close(unit)
-      write(output_unit, '(a)') &
+      write(output_unit, "(a)") &
          "[Info] JSON dump of results written to '"//json_output//"'"
    end if
 
@@ -138,16 +138,16 @@ program main
 subroutine help(unit)
    integer, intent(in) :: unit
 
-   write(unit, '(a, *(1x, a))') &
+   write(unit, "(a, *(1x, a))") &
       "Usage: "//prog_name//" [options] <input>"
 
-   write(unit, '(a)') &
+   write(unit, "(a)") &
       "", &
       "Electronegativity equilibration model for atomic charges and", &
       "higher multipole moments", &
       ""
 
-   write(unit, '(2x, a, t35, a)') &
+   write(unit, "(2x, a, t35, a)") &
       "-m, -model, --model <model>", "Choose the charge model", &
       "-i, -input, --input <format>", "Hint for the format of the input file", &
       "-c, -charge, --charge <value>", "Set the molecular charge", &
@@ -156,7 +156,7 @@ subroutine help(unit)
       "-v, -version, --version", "Print program version and exit", &
       "-h, -help, --help", "Show this help message"
 
-   write(unit, '(a)')
+   write(unit, "(a)")
 
 end subroutine help
 
@@ -165,7 +165,7 @@ subroutine version(unit)
    character(len=:), allocatable :: version_string
 
    call get_multicharge_version(string=version_string)
-   write(unit, '(a, *(1x, a))') &
+   write(unit, "(a, *(1x, a))") &
       & prog_name, "version", version_string
 
 end subroutine version
@@ -174,7 +174,7 @@ subroutine get_arguments(input, model_id, input_format, grad, charge, &
    & json, error)
 
    !> Input file name
-   character(len=:), allocatable :: input
+   character(len=:), allocatable, intent(out) :: input
 
    !> ID of choosen model type
    integer, intent(out) :: model_id

fpm.toml

@@ -15,3 +15,12 @@ mctc-lib.tag = "v0.5.2"
 [dev-dependencies]
 mstore.git = "https://github.com/grimme-lab/mstore.git"
 mstore.tag = "v0.3.0"
+
+[extra.fortitude.check]
+ignore = [
+  "C002",  # interface without implicit none
+  "C003",  # implicit none(external)
+]
+per-file-ignores."src/multicharge/blas.F90" = ["C071"]
+per-file-ignores."src/multicharge/lapack.F90" = ["C071"]
+line-length = 132

src/multicharge/blas.F90

@@ -209,9 +209,9 @@ subroutine mchrg_sgemv312(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
       yptr(1:size(yvec, 1)*size(yvec, 2)) => yvec
    else
@@ -234,9 +234,9 @@ subroutine mchrg_sgemv321(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
       xptr(1:size(xvec, 1)*size(xvec, 2)) => xvec
    else
@@ -259,9 +259,9 @@ subroutine mchrg_dgemv312(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
       yptr(1:size(yvec, 1)*size(yvec, 2)) => yvec
    else
@@ -284,9 +284,9 @@ subroutine mchrg_dgemv321(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
       xptr(1:size(xvec, 1)*size(xvec, 2)) => xvec
    else
@@ -320,7 +320,7 @@ pure subroutine mchrg_sgemv(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
    incx = 1_ik
    incy = 1_ik
@@ -354,7 +354,7 @@ pure subroutine mchrg_dgemv(amat, xvec, yvec, alpha, beta, trans)
    if (present(trans)) then
       tra = trans
    else
-      tra = 'n'
+      tra = "n"
    end if
    incx = 1_ik
    incy = 1_ik
@@ -388,7 +388,7 @@ pure subroutine mchrg_ssymv(amat, xvec, yvec, uplo, alpha, beta)
    if (present(uplo)) then
       ula = uplo
    else
-      ula = 'u'
+      ula = "u"
    end if
    incx = 1_ik
    incy = 1_ik
@@ -421,7 +421,7 @@ pure subroutine mchrg_dsymv(amat, xvec, yvec, uplo, alpha, beta)
    if (present(uplo)) then
       ula = uplo
    else
-      ula = 'u'
+      ula = "u"
    end if
    incx = 1_ik
    incy = 1_ik
@@ -455,14 +455,14 @@ pure subroutine mchrg_sgemm(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if ((tra.eq.'n'.or.tra.eq.'N')) then
+   if ((tra=="n".or.tra=="N")) then
       k = size(amat, 2)
    else
       k = size(amat, 1)
@@ -500,14 +500,14 @@ pure subroutine mchrg_dgemm(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if ((tra.eq.'n'.or.tra.eq.'N')) then
+   if ((tra=="n".or.tra=="N")) then
       k = size(amat, 2)
    else
       k = size(amat, 1)
@@ -534,9 +534,9 @@ subroutine mchrg_sgemm323(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
    else
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
@@ -559,9 +559,9 @@ subroutine mchrg_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if (any(trb == ['n', 'N'])) then
+   if (any(trb == ["n", "N"])) then
       bptr(1:size(bmat, 1), 1:size(bmat, 2)*size(bmat, 3)) => bmat
    else
       bptr(1:size(bmat, 1)*size(bmat, 2), 1:size(bmat, 3)) => bmat
@@ -584,19 +584,19 @@ subroutine mchrg_sgemm332(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
    else
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
    end if
-   if (any(trb == ['n', 'N'])) then
+   if (any(trb == ["n", "N"])) then
       bptr(1:size(bmat, 1)*size(bmat, 2), 1:size(bmat, 3)) => bmat
    else
       bptr(1:size(bmat, 1), 1:size(bmat, 2)*size(bmat, 3)) => bmat
@@ -618,9 +618,9 @@ subroutine mchrg_dgemm323(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
    else
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
@@ -643,9 +643,9 @@ subroutine mchrg_dgemm233(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if (any(trb == ['n', 'N'])) then
+   if (any(trb == ["n", "N"])) then
       bptr(1:size(bmat, 1), 1:size(bmat, 2)*size(bmat, 3)) => bmat
    else
       bptr(1:size(bmat, 1)*size(bmat, 2), 1:size(bmat, 3)) => bmat
@@ -668,19 +668,19 @@ subroutine mchrg_dgemm332(amat, bmat, cmat, transa, transb, alpha, beta)
    if (present(transa)) then
       tra = transa
    else
-      tra = 'n'
+      tra = "n"
    end if
    if (present(transb)) then
       trb = transb
    else
-      trb = 'n'
+      trb = "n"
    end if
-   if (any(tra == ['n', 'N'])) then
+   if (any(tra == ["n", "N"])) then
       aptr(1:size(amat, 1), 1:size(amat, 2)*size(amat, 3)) => amat
    else
       aptr(1:size(amat, 1)*size(amat, 2), 1:size(amat, 3)) => amat
    end if
-   if (any(trb == ['n', 'N'])) then
+   if (any(trb == ["n", "N"])) then
       bptr(1:size(bmat, 1)*size(bmat, 2), 1:size(bmat, 3)) => bmat
    else
       bptr(1:size(bmat, 1), 1:size(bmat, 2)*size(bmat, 3)) => bmat

src/multicharge/charge.f90

@@ -19,9 +19,9 @@
 
 !> Interface to the charge models
 module multicharge_charge
+   use mctc_cutoff, only : get_lattice_points
    use mctc_env, only : error_type, wp
    use mctc_io, only : structure_type
-   use mctc_cutoff, only : get_lattice_points
    use multicharge_model, only : mchrg_model_type
    use multicharge_param, only : new_eeq2019_model, new_eeqbc2025_model
    implicit none

src/multicharge/ewald.f90

@@ -93,7 +93,7 @@ subroutine search_alpha(lattice, rec_lat, volume, tolerance, alpha)
    end do
    if (alpha > huge(1.0_wp)) then
       stat = 1
-   elseif (alpha == alpha0) then
+   else if (alpha == alpha0) then
       stat = 2
    end if