18 consistent linting

.github/workflows/cmake.yml

@@ -5,10 +5,14 @@ on:
     branches:
       - main
       - development
+    types:
+      - opened
+      - synchronize
     paths:
       - ".github/workflows/cmake.yml"
       - "CMakeLists.txt"
       - "**.f90"
+      - "**.F90"
   workflow_dispatch:
 
 permissions:

.github/workflows/coverage.yml

@@ -2,15 +2,20 @@ name: run-code-coverage
 
 on:
   push:
-    branches: ["main"]
+    branches:
+      - "main"
     paths:
       - ".github/workflows/coverage.yml"
       - "CMakeLists.txt"
       - "**.f90"
       - "**.F90"
       - "**.cmake"
   pull_request:
-    branches: ["main"]
+    branches:
+      - "main"
+    types:
+      - opened
+      - synchronize
     paths:
       - ".github/workflows/coverage.yml"
       - "CMakeLists.txt"

.github/workflows/formatting.yml

@@ -0,0 +1,62 @@
+name: format-checker
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - ".github/workflows/formatting.yml"
+      - "**.f90"
+      - "**.F90"
+  pull_request:
+    branches:
+      - main
+      - development
+    types:
+      - opened
+      - synchronize
+    paths:
+      - ".github/workflows/formatting.yml"
+      - "**.f90"
+      - "**.F90"
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: formatting
+  cancel-in-progress: false
+
+jobs:
+  format-checker:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: checkout repo
+        uses: actions/checkout@v4
+
+      - name: actions-setup-python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      - name: Run format checker
+        id: run_format_checker
+        run: |
+          python tools/check_indentation.py
+        continue-on-error: true
+
+      - name: Comment on PR if script failed
+        if: github.event_name == 'pull_request' && steps.run_format_checker.outcome != 'success'
+        run: |
+          github.rest.issues.createComment({
+            issue_number: context.issue.number,
+            owner: context.repo.owner,
+            repo: context.repo.repo,
+            body: '⚠️ The format checker failed.
+              Please check the formatting of your code by running tools/check_indentation.py locally.'
+          })
+

.github/workflows/fpm.yml

@@ -5,6 +5,9 @@ on:
     branches:
       - main
       - development
+    types:
+      - opened
+      - synchronize
     paths:
       - ".github/workflows/fpm.yml"
       - "fpm.toml"

app/inputs.f90

@@ -106,7 +106,7 @@ subroutine set_global_vars()
     !---------------------------------------------------------------------------
     ! read flags and assign to variables
     !---------------------------------------------------------------------------
-    flagloop: do i=0,command_argument_count()
+    flagloop: do i = 0, command_argument_count()
        empty=.false.
        if (skip) then
           skip=.false.
@@ -115,7 +115,7 @@ subroutine set_global_vars()
        call get_command_argument(i,buffer)
        buffer=trim(buffer)
        !------------------------------------------------------------------------
-       ! file and directory flags
+       ! flag options
        !------------------------------------------------------------------------
        if(index(buffer,'-f').eq.1)then
           flag="-f"
@@ -127,7 +127,7 @@ subroutine set_global_vars()
                   &ERROR: No input filename supplied, &
                   &but the flag ''-f'' was used&
              &")')
-             infilename_do: do j=1,3
+             infilename_do: do j = 1, 3
                 write(6,'("Please supply an input filename:")')
                 read(5,'(A)') input_file
                 if(trim(input_file).ne.'')then
@@ -142,9 +142,6 @@ subroutine set_global_vars()
                 end if
              end do infilename_do
           end if
-       !------------------------------------------------------------------------
-       ! verbose flags
-       !------------------------------------------------------------------------
        elseif(index(buffer,'-v').eq.1)then
           flag="-v"
           call print_build_info()
@@ -228,9 +225,9 @@ subroutine read_input_file(file_name)
     !---------------------------------------------------------------------------
     ! set up namelists for input file
     !---------------------------------------------------------------------------
-    namelist /setup/        task, filename_host, seed, grid, &
-                            grid_spacing, &
-                            database_format, database, verbose, output_dir
+    namelist /setup/ task, filename_host, seed, grid, &
+         grid_spacing, &
+         database_format, database, verbose, output_dir
     namelist /placement_method/ void, rand, walk, grow, min
     namelist /structure/    num_structures,stoichiometry
     namelist /distribution/ cutoff_min, cutoff_max, width, sigma
@@ -274,24 +271,24 @@ subroutine read_input_file(file_name)
     end if
     read(unit,NML=structure,iostat=iostat)
     if(.not.is_iostat_end(iostat).and.iostat.ne.0)then
-      call stop_program( &
-           "THERE WAS AN ERROR IN READING STRUCTURE SETTINGS" &
-      )
-      return
+       call stop_program( &
+            "THERE WAS AN ERROR IN READING STRUCTURE SETTINGS" &
+       )
+       return
     end if
     read(unit,NML=distribution,iostat=iostat)
     if(.not.is_iostat_end(iostat).and.iostat.ne.0)then
-      call stop_program( &
-           "THERE WAS AN ERROR IN READING DISTRIBUTION SETTINGS" &
-      )
-      return
+       call stop_program( &
+            "THERE WAS AN ERROR IN READING DISTRIBUTION SETTINGS" &
+       )
+       return
     end if
     read(unit,NML=element_info,iostat=iostat)
     if(.not.is_iostat_end(iostat).and.iostat.ne.0)then
-      call stop_program( &
-           "THERE WAS AN ERROR IN READING ELEMENT_INFO SETTINGS" &
-      )
-      return
+       call stop_program( &
+            "THERE WAS AN ERROR IN READING ELEMENT_INFO SETTINGS" &
+       )
+       return
     end if
 
 
@@ -303,19 +300,19 @@ subroutine read_input_file(file_name)
        read(database,*) database_list
        l_pos = 0
        do i = 1, size(database_list)
-         read(database(l_pos+1:),'(A)') buffer
-         r_pos = scan(buffer,",")
-         if(r_pos.eq.0) r_pos = len_trim(buffer)
-         read(buffer(:r_pos-1),'(A)') database_list(i)
-         l_pos = scan(database(l_pos+1:),",") + l_pos
-      end do
+          read(database(l_pos+1:),'(A)') buffer
+          r_pos = scan(buffer,",")
+          if(r_pos.eq.0) r_pos = len_trim(buffer)
+          read(buffer(:r_pos-1),'(A)') database_list(i)
+          l_pos = scan(database(l_pos+1:),",") + l_pos
+       end do
     end if
 
     method_probab = [void, rand, walk, grow, min]
     if(all(abs(method_probab).lt.1.E-6))then
        method_probab = &
             [1._real32, 0.1_real32, 0.5_real32, 0.5_real32, 1._real32]
-      end if
+    end if
 
     if(trim(stoichiometry).ne."")then
        num_species = icount(stoichiometry,",")
@@ -335,17 +332,17 @@ subroutine read_input_file(file_name)
 
 
     if(trim(energies).ne."")then
-      num_species = icount(energies,",")
-      allocate(element_symbols(num_species))
-      allocate(element_energies(num_species))
-      l_pos = scan(energies,"{")
-      r_pos = scan(energies,"}", back=.true.)
-      do i = 1, num_species
-         read(energies(l_pos+1:r_pos-1),'(A)') buffer
-         read(buffer(:scan(buffer,":")-1),*) element_symbols(i)
-         read(buffer(scan(buffer,":")+1:),*) element_energies(i)
-         l_pos = scan(energies(l_pos+1:),",") + l_pos
-      end do
+       num_species = icount(energies,",")
+       allocate(element_symbols(num_species))
+       allocate(element_energies(num_species))
+       l_pos = scan(energies,"{")
+       r_pos = scan(energies,"}", back=.true.)
+       do i = 1, num_species
+          read(energies(l_pos+1:r_pos-1),'(A)') buffer
+          read(buffer(:scan(buffer,":")-1),*) element_symbols(i)
+          read(buffer(scan(buffer,":")+1:),*) element_energies(i)
+          l_pos = scan(energies(l_pos+1:),",") + l_pos
+       end do
     else
        call stop_program("No element energies specified")
        return

app/main.f90

@@ -176,8 +176,8 @@ subroutine get_next_directory(prefix, num, next_dir)
     open( newunit=unit, file='iter_count.txt', &
          status='old', action='read', iostat=ierror)
     if (ierror .ne. 0) then
-      call stop_program('Opening pipe to list directories')
-      return
+       call stop_program('Opening pipe to list directories')
+       return
     end if
 
     ! Read the output of the command and get number of directories

app/mod_read_structures.f90

@@ -114,16 +114,16 @@ function get_gdfs_from_data(input_dir, &
        structure_list = [ get_structure_list( dir_ptr, ifile_format ) ]
     rank(1)
        do i = 1, size(dir_ptr)
-         if(i.eq.1)then
-            structure_list = [ &
-                 get_structure_list( dir_ptr(i), ifile_format ) &
-            ]
-         else
-            structure_list = [ &
-                 structure_list, &
-                 get_structure_list( dir_ptr(i), ifile_format ) &
-            ]
-         end if
+          if(i.eq.1)then
+             structure_list = [ &
+                  get_structure_list( dir_ptr(i), ifile_format ) &
+             ]
+          else
+             structure_list = [ &
+                  structure_list, &
+                  get_structure_list( dir_ptr(i), ifile_format ) &
+             ]
+          end if
        end do
     end select
 
@@ -173,13 +173,17 @@ function get_gdfs_from_data(input_dir, &
              call geom_read(unit, basis)
 
              num_structures = num_structures + 1
-             write(format,'("(""Found structure: "",I4,"" with energy: "",&
-                  &F13.7,"" and formula:"",",I0,"(1X,A,I0))")') basis%nspec
+             write(format,'&
+                  &("(""Found structure: "",I4,"" with energy: "",&
+                  &F13.7,"" and formula:"",",I0,"(1X,A,I0))")' &
+             ) basis%nspec
              write(*,format) &
                   num_structures, &
                   basis%energy, &
-                  ( trim(basis%spec(j)%name), basis%spec(j)%num, &
-                  j=1, basis%nspec )
+                  ( &
+                       trim(basis%spec(j)%name), basis%spec(j)%num, &
+                       j=1, basis%nspec &
+                  )
              call distribs_container%add(basis)
           end do
           cycle
@@ -268,8 +272,8 @@ function get_structure_list(input_dir, ifile_format) result(structure_list)
 
     if(.not.structures_found) then
        write(stop_msg,'("No structures found in directory: """,A, &
-            &""" with format: ",I0)') &
-            trim(input_dir), ifile_format
+            &""" with format: ",I0)' &
+       ) trim(input_dir), ifile_format
        call stop_program(stop_msg)
        return
     end if

app/mod_rw_vasprun.f90

@@ -20,7 +20,7 @@ module rw_vasprun
 !###############################################################################
   recursive subroutine find_section( &
        unit, section, found, name, end_section, depth &
-)
+  )
     !! Find a section in a vasprun.xml file.
     !!
     !! This subroutine reads a vasprun.xml file and searches for an embedded
@@ -79,7 +79,7 @@ recursive subroutine find_section( &
     if(trim(name_(1)).ne."")then
        name_string = ' name="'//trim(adjustl(name_(1)))//'" >'
     else
-      name_string = ">"
+       name_string = ">"
     end if
 
 
@@ -102,7 +102,7 @@ recursive subroutine find_section( &
        if(is_iostat_end(ierror)) exit
        if(ierror .ne. 0) then
           call stop_program( &
-              'Issue encountered when reading vasprun.xml' &
+               'Issue encountered when reading vasprun.xml' &
           )
           return
        end if

src/fortran/lib/mod_dist_calcs.f90

@@ -82,7 +82,7 @@ function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, &
     min_bond=huge(0._real32)
     output = 0._real32
     do js = 1, basis%nspec
-       atmloop: do ja=1,basis%spec(js)%num
+       atmloop: do ja = 1, basis%spec(js)%num
           if(present(ignore_list))then
              do i = 1, size(ignore_list,1), 1
                 if(all(ignore_list(i,:).eq.[js,ja])) cycle atmloop
@@ -118,8 +118,7 @@ end function get_min_dist
 
 
 !###############################################################################
-  pure function get_min_dist_between_point_and_atom(basis,loc,atom) &
-       result(dist)
+  pure function get_min_dist_between_point_and_atom(basis,loc,atom) result(dist)
     !! Return the minimum distance between a point and an atom in a cell.
     !!
     !! This function returns the minimum distance between a point and an atom