Add fortitude linter

.github/workflows/build.yml

@@ -337,3 +337,19 @@ jobs:
       uses: codecov/codecov-action@v5
       with:
         token: ${{ secrets.CODECOV_TOKEN }}
+
+  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/argument.f90

@@ -182,7 +182,7 @@ recursive subroutine get_response_file(self, resp, stat)
       return
    end if
 
-   open(file=resp, unit=unit, iostat=info, status='old', action='read')
+   open(file=resp, unit=unit, iostat=info, status="old", action="read")
    do while(info == 0)
       call getline(unit, arg, info)
       if (info /= 0) exit
@@ -216,7 +216,7 @@ subroutine getline(unit, line, iostat, iomsg)
 
    allocate(character(len=0) :: line)
    do
-      read(unit, '(a)', advance='no', iostat=stat, iomsg=msg, size=size) &
+      read(unit, "(a)", advance="no", iostat=stat, iomsg=msg, size=size) &
          & buffer
       if (stat > 0) exit
       line = line // buffer(:size)
@@ -330,12 +330,12 @@ subroutine get_default_argument(idx, arg)
    call get_command_argument(idx, length=length, status=stat)
    if (stat /= 0) then
       return
-   endif
+   end if
 
    allocate(character(len=length) :: arg, stat=stat)
    if (stat /= 0) then
       return
-   endif
+   end if
 
    if (length > 0) then
       call get_command_argument(idx, arg, status=stat)

app/cli.f90

@@ -16,12 +16,12 @@
 
 module dftd3_app_cli
    use, intrinsic :: iso_fortran_env, only : output_unit
-   use mctc_env, only : wp, error_type, fatal_error
-   use mctc_io, only : structure_type, read_structure, filetype, get_filetype
    use dftd3, only : d3_param
    use dftd3_app_argument, only : argument_list, len
    use dftd3_app_help, only : prog_name, header, help_text, run_help_text, param_help_text, &
       & gcp_help_text, version
+   use mctc_env, only : wp, error_type, fatal_error
+   use mctc_io, only : structure_type, read_structure, filetype, get_filetype
    implicit none
    private
 
@@ -232,7 +232,7 @@ subroutine get_arguments(config, error)
    if (allocated(error)) return
 
    if (.not.allocated(config)) then
-      write(output_unit, '(a)') help_text
+      write(output_unit, "(a)") help_text
       call fatal_error(error, "Insufficient arguments provided")
       return
    end if
@@ -570,7 +570,7 @@ subroutine get_run_arguments(config, list, start, error)
 
    if (.not.allocated(config%input)) then
       if (.not.allocated(error)) then
-         write(output_unit, '(a)') run_help_text
+         write(output_unit, "(a)") run_help_text
          call fatal_error(error, "Insufficient arguments provided")
       end if
    end if
@@ -649,7 +649,7 @@ subroutine get_param_arguments(config, list, start, error)
 
    if (.not.allocated(config%input)) then
       if (.not.allocated(error)) then
-         write(output_unit, '(a)') param_help_text
+         write(output_unit, "(a)") param_help_text
          call fatal_error(error, "Insufficient arguments provided")
       end if
    end if
@@ -758,7 +758,7 @@ subroutine get_gcp_arguments(config, list, start, error)
 
    if (.not.allocated(config%input)) then
       if (.not.allocated(error)) then
-         write(output_unit, '(a)') gcp_help_text
+         write(output_unit, "(a)") gcp_help_text
          call fatal_error(error, "Insufficient arguments provided")
       end if
    end if

app/driver.f90

@@ -16,8 +16,6 @@
 
 module dftd3_app_driver
    use, intrinsic :: iso_fortran_env, only : output_unit, input_unit
-   use mctc_env, only : wp, error_type, fatal_error
-   use mctc_io, only : structure_type, read_structure, filetype, get_filetype
    use dftd3, only : damping_param, d3_param, d3_model, &
       & get_dispersion, get_zero_damping, zero_damping_param, new_zero_damping, &
       & get_rational_damping, rational_damping_param, new_rational_damping, &
@@ -27,18 +25,20 @@ module dftd3_app_driver
       & get_cso_damping, cso_damping_param, new_cso_damping, &
       & new_d3_model, get_pairwise_dispersion, &
       & realspace_cutoff, get_lattice_points, get_coordination_number
+   use dftd3_app_cli, only : app_config, run_config, param_config, gcp_config, get_arguments
+   use dftd3_app_help, only : header
+   use dftd3_app_toml, only : param_database
+   use dftd3_citation, only : format_bibtex, is_citation_present, citation_type, &
+      & get_citation, doi_dftd3_0, doi_dftd3_bj, doi_dftd3_m, doi_dftd3_op, &
+      & doi_dftd3_cso, doi_joss, same_citation
    use dftd3_gcp, only : gcp_param, get_gcp_param, get_geometric_counterpoise
    use dftd3_output, only : ascii_damping_param, ascii_atomic_radii, &
       & ascii_atomic_references, ascii_system_properties, ascii_energy_atom, &
       & ascii_results, ascii_pairwise, tagged_result, json_results, &
       & turbomole_gradient, turbomole_gradlatt, ascii_gcp_param
    use dftd3_utils, only : wrap_to_central_cell
-   use dftd3_citation, only : format_bibtex, is_citation_present, citation_type, &
-      & get_citation, doi_dftd3_0, doi_dftd3_bj, doi_dftd3_m, doi_dftd3_op, &
-      & doi_dftd3_cso, doi_joss, same_citation
-   use dftd3_app_help, only : header
-   use dftd3_app_cli, only : app_config, run_config, param_config, gcp_config, get_arguments
-   use dftd3_app_toml, only : param_database
+   use mctc_env, only : wp, error_type, fatal_error
+   use mctc_io, only : structure_type, read_structure, filetype, get_filetype
    implicit none
    private
 
@@ -213,10 +213,12 @@ subroutine run_driver(config, error)
    end if
 
    if (config%verbosity > 0) then
-      if (allocated(param)) &
-         call ascii_damping_param(output_unit, param, config%method)
-      if (config%gcp) &
-         call ascii_gcp_param(output_unit, mol, gcp)
+      if (allocated(param)) then
+        call ascii_damping_param(output_unit, param, config%method)
+      end if
+      if (config%gcp) then
+        call ascii_gcp_param(output_unit, mol, gcp)
+      end if
    end if
 
    if (allocated(param)) then
@@ -272,7 +274,7 @@ subroutine run_driver(config, error)
             & pairwise_energy2=pair_disp2, pairwise_energy3=pair_disp3, param=param)
          close(unit)
          if (config%verbosity > 0) then
-            write(output_unit, '(a)') &
+            write(output_unit, "(a)") &
                & "[Info] JSON dump of results written to '"//config%json_output//"'"
          end if
       end if
@@ -282,16 +284,16 @@ subroutine run_driver(config, error)
    if (config%citation) then
       open(file=config%citation_output, newunit=unit)
       call format_bibtex(output, get_citation(doi_joss))
-      if (allocated(output)) write(unit, '(a)') output
+      if (allocated(output)) write(unit, "(a)") output
       if (.not.same_citation(citation, param_citation)) then
          call format_bibtex(output, citation)
-         if (allocated(output)) write(unit, '(a)') output
+         if (allocated(output)) write(unit, "(a)") output
       end if
       call format_bibtex(output, param_citation)
-      if (allocated(output)) write(unit, '(a)') output
+      if (allocated(output)) write(unit, "(a)") output
       close(unit)
       if (config%verbosity > 0) then
-         write(output_unit, '(a)') &
+         write(output_unit, "(a)") &
             & "[Info] Citation information written to '"//config%citation_output//"'"
       end if
    end if
@@ -317,9 +319,9 @@ subroutine property_calc(unit, mol, disp, verbosity)
 
    if (verbosity > 1) then
       call ascii_atomic_radii(unit, mol, disp)
-      write(unit, '(a)')
+      write(unit, "(a)")
       call ascii_atomic_references(unit, mol, disp)
-      write(unit, '(a)')
+      write(unit, "(a)")
    end if
 
    mref = maxval(disp%ref)
@@ -331,7 +333,7 @@ subroutine property_calc(unit, mol, disp, verbosity)
 
    if (verbosity > 0) then
       call ascii_system_properties(unit, mol, disp, cn, c6)
-      write(unit, '(a)')
+      write(unit, "(a)")
    end if
 
 end subroutine property_calc
@@ -354,7 +356,7 @@ subroutine param_driver(config, error)
       end if
       call ascii_damping_param(output_unit, param, config%method)
    else
-      write(output_unit, '(a, *(1x, g0))') "[Info] Found", size(db%records), &
+      write(output_unit, "(a, *(1x, g0))") "[Info] Found", size(db%records), &
          "damping parameters in '"//config%input//"'"
    end if
 
@@ -446,7 +448,7 @@ subroutine gcp_driver(config, error)
       call json_results(unit, "  ", energy=energy, gradient=gradient, sigma=sigma)
       close(unit)
       if (config%verbosity > 0) then
-         write(output_unit, '(a)') &
+         write(output_unit, "(a)") &
             & "[Info] JSON dump of results written to '"//config%json_output//"'"
       end if
    end if
@@ -470,10 +472,10 @@ subroutine tmer_writer(filename, energy, label, verbosity)
 
    if (verbosity > 0) then
       if (verbosity > 1) then
-         write(output_unit, '(a)') "[Info] Writing "//label//" energy to '"//filename//"'"
+         write(output_unit, "(a)") "[Info] Writing "//label//" energy to '"//filename//"'"
       end if
       open(file=filename, newunit=unit)
-      write(unit, '(f24.14)') energy
+      write(unit, "(f24.14)") energy
       close(unit)
    end if
 end subroutine tmer_writer
@@ -504,7 +506,7 @@ subroutine results_writer(filename, energy, gradient, sigma, label, verbosity)
    call tagged_result(unit, energy, gradient, sigma)
    close(unit)
    if (verbosity > 0) then
-      write(output_unit, '(a)') "[Info] "//label//" results written to '"//filename//"'"
+      write(output_unit, "(a)") "[Info] "//label//" results written to '"//filename//"'"
    end if
 end subroutine results_writer
 
@@ -537,10 +539,10 @@ subroutine turbomole_writer(mol, energy, gradient, sigma, verbosity, label)
       call turbomole_gradient(mol, "gradient", energy, gradient, stat)
       if (verbosity > 0) then
          if (stat == 0) then
-            write(output_unit, '(a)') &
+            write(output_unit, "(a)") &
                & "[Info] "//label//" gradient added to Turbomole gradient file"
          else
-            write(output_unit, '(a)') &
+            write(output_unit, "(a)") &
                & "[Warn] Could not add to Turbomole gradient file"
          end if
       end if
@@ -550,10 +552,10 @@ subroutine turbomole_writer(mol, energy, gradient, sigma, verbosity, label)
       call turbomole_gradlatt(mol, "gradlatt", energy, sigma, stat)
       if (verbosity > 0) then
          if (stat == 0) then
-            write(output_unit, '(a)') &
+            write(output_unit, "(a)") &
                & "[Info] "//label//" virial added to Turbomole gradlatt file"
          else
-            write(output_unit, '(a)') &
+            write(output_unit, "(a)") &
                & "[Warn] Could not add to Turbomole gradlatt file"
          end if
       end if

app/help.f90

@@ -25,7 +25,7 @@ module dftd3_app_help
 
    character(len=*), parameter :: prog_name = "s-dftd3"
 
-   character(len=*), parameter :: nl = new_line('a')
+   character(len=*), parameter :: nl = new_line("a")
 
    character(len=*), parameter :: run_options_text = &
       "-i,--input <format>      Hint for the format of the input file"//nl//&
@@ -161,7 +161,7 @@ subroutine header(unit)
    character(len=:), allocatable :: version_string
 
    call get_dftd3_version(string=version_string)
-   write(unit, '(a)') &
+   write(unit, "(a)") &
       "-----------------------------------", &
       " s i m p l e   D F T - D 3  v"// version_string, &
       "-----------------------------------", ""
@@ -174,7 +174,7 @@ subroutine version(unit)
    character(len=:), allocatable :: version_string
 
    call get_dftd3_version(string=version_string)
-   write(unit, '(a, *(1x, a))') &
+   write(unit, "(a, *(1x, a))") &
       & prog_name, "version", version_string
 
 end subroutine version

app/main.f90

@@ -16,9 +16,9 @@
 
 program dftd3_main
    use, intrinsic :: iso_fortran_env, only : output_unit, error_unit
-   use mctc_env, only : error_type
    use dftd3_app_cli, only : app_config, get_arguments
    use dftd3_app_driver, only : app_driver
+   use mctc_env, only : error_type
    implicit none
    class(app_config), allocatable :: config
    type(error_type), allocatable :: error
@@ -43,7 +43,7 @@ end subroutine sys_exit
 
    if (allocated(error)) then
       if (error%stat == 0) then
-         write(output_unit, '(a)') error%message
+         write(output_unit, "(a)") error%message
          call sys_exit(0)
       else
          write(error_unit, '("[Error]", 1x, a)') error%message

app/toml.f90

@@ -16,11 +16,11 @@
 
 !> Implementation of a parameter database for damping parameters
 module dftd3_app_toml
-   use mctc_env, only : error_type, fatal_error
    use dftd3, only : d3_param, damping_param, rational_damping_param, new_rational_damping, &
       & zero_damping_param, new_zero_damping, mzero_damping_param, new_mzero_damping, &
       & optimizedpower_damping_param, new_optimizedpower_damping, &
       & cso_damping_param, new_cso_damping
+   use mctc_env, only : error_type, fatal_error
    use tomlf, only : toml_table, toml_array, toml_key, toml_error, toml_parse, &
       & get_value, len
    implicit none

doc/guide/minimal-example/energy.f90

@@ -1,9 +1,9 @@
 program test_simple_d3
    use, intrinsic :: iso_fortran_env, only : r8 => real64
-   use mctc_env, only: error_type
-   use mctc_io, only: structure_type, new
    use dftd3, only: d3_model, d3_param, rational_damping_param, get_rational_damping, &
       & new_rational_damping, new_d3_model, get_dispersion, realspace_cutoff
+   use mctc_env, only: error_type
+   use mctc_io, only: structure_type, new
    implicit none
 
    character(len=:), allocatable :: method
@@ -17,7 +17,7 @@ program test_simple_d3
    type(d3_param) :: inp
    type(rational_damping_param) :: param
 
-   method = 'PBE0'
+   method = "PBE0"
    num = [6, 1, 1, 1, 1]
    xyz = reshape([ &  ! coordinates in Bohr
      &  0.0000000_r8, -0.0000000_r8,  0.0000000_r8, &
@@ -30,13 +30,13 @@ program test_simple_d3
 
    call get_rational_damping(inp, method, error, s9=1.0_r8)
    if (allocated(error)) then
-      print '(2a)', "Error: ", error%message
+      print "(2a)", "Error: ", error%message
       return
    end if
    call new_rational_damping(param, inp)
    call new_d3_model(disp, mol)
 
    call get_dispersion(mol, disp, param, realspace_cutoff(), energy)
-   print '(3a, f13.10, a)', 'Dispersion energy for ', method, '-D3(BJ) is ', energy, ' Hartree'
+   print "(3a, f13.10, a)", "Dispersion energy for ", method, "-D3(BJ) is ", energy, " Hartree"
 
 end program test_simple_d3