Merge pull request #108 from openmopac/flang-fix

Flang compiler support

.github/workflows/CI.yaml

@@ -36,15 +36,15 @@ jobs:
 
       - uses: actions/checkout@v2
 
-      - uses: actions/setup-python@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: '3.x'
 
       - name: Install lcov with Ubuntu package manager
         run: sudo apt-get install lcov
 
       - name: Install dependencies with PyPI
-        run: python -m pip install numpy
+        run: pip install numpy
 
       - name: Configure MOPAC with CMake
         run: |
@@ -59,7 +59,7 @@ jobs:
       - name: Test MOPAC with CTest
         run: |
           cd build
-          ctest -j $NUM_CORES
+          ctest -V -j $NUM_CORES
 
       - name: Save test results as an artifact (on failure)
         if: ${{ failure() }}
@@ -86,7 +86,7 @@ jobs:
 
       - uses: actions/checkout@v2
 
-      - uses: actions/setup-python@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: '3.x'
 
@@ -117,7 +117,7 @@ jobs:
           path: glibc
 
       - name: Install dependencies with PyPI
-        run: python -m pip install numpy
+        run: pip install numpy
 
       - name: Configure MOPAC with CMake
         run: |
@@ -140,7 +140,7 @@ jobs:
         run: |
           source /opt/intel/oneapi/setvars.sh
           cd build
-          ctest -j $NUM_CORES
+          ctest -V -j $NUM_CORES
 
       - name: Save test results as an artifact (on failure)
         if: ${{ failure() }}
@@ -179,7 +179,7 @@ jobs:
 
       - uses: actions/checkout@v2
 
-      - uses: actions/setup-python@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: '3.x'
 
@@ -211,7 +211,7 @@ jobs:
           sudo /Volumes/m_fortran-compiler*/bootstrapper.app/Contents/MacOS/install.sh --silent --eula accept
 
       - name: Install dependencies with PyPI
-        run: python -m pip install numpy
+        run: pip3 install numpy
 
       # AUTO_BLAS=OFF because find_package(BLAS) has a bug with static BLAS libraries on Mac
       - name: Configure MOPAC with CMake
@@ -242,7 +242,7 @@ jobs:
         run: |
           source /opt/intel/oneapi/setvars.sh
           cd build
-          ctest -j $NUM_CORES
+          ctest -V -j $NUM_CORES
 
       - name: Save test results as an artifact (on failure)
         if: ${{ failure() }}
@@ -283,7 +283,7 @@ jobs:
 
       - uses: actions/checkout@v2
 
-      - uses: actions/setup-python@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: '3.x'
 
@@ -311,7 +311,7 @@ jobs:
           mkl_unpack\bootstrapper --silent --eula accept -p=NEED_VS2019_INTEGRATION=0
 
       - name: Install dependencies with PyPI
-        run: python -m pip install numpy
+        run: pip3 install numpy
 
       # The main Intel\oneAPI\setvars.bat script is not setting up the correct version of ifort, so using component-level scripts
       - name: Configure MOPAC with CMake
@@ -341,7 +341,7 @@ jobs:
           call "C:\Program Files (x86)\Intel\oneAPI\compiler\${{ env.IFORT_WINDOWS_VERSION }}\env\vars.bat"
           call "C:\Program Files (x86)\Intel\oneAPI\mkl\${{ env.MKL_WINDOWS_VERSION }}\env\vars.bat"
           cd build
-          ctest -j %NUM_CORES%
+          ctest -V -j %NUM_CORES%
 
       - name: Save test results as an artifact (on failure)
         if: ${{ failure() }}

CMakeLists.txt

@@ -80,7 +80,6 @@ elseif(UNIX)
   set(CMAKE_INSTALL_RPATH "\$ORIGIN/../lib")
 endif()
 
-
 # Define a common library and executables for MOPAC & PARAM
 if (STATIC_BUILD)
   # Static build
@@ -131,6 +130,12 @@ endif()
 # MOPAC shared library ABI compatibility version
 set_target_properties(mopac-core PROPERTIES SOVERSION 1)
 
+# Disable C-style backslash characters
+if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI|Flang")
+  target_compile_options(mopac-core PUBLIC "-fno-backslash")
+  target_compile_options(mopac-makpol PUBLIC "-fno-backslash")
+endif()
+
 # Pass OS information to MOPAC's Fortran source
 if(APPLE)
   target_compile_definitions(mopac-core PRIVATE MOPAC_OS="MacOS")
@@ -140,6 +145,40 @@ elseif(UNIX)
   target_compile_definitions(mopac-core PRIVATE MOPAC_OS="Linux")
 endif()
 
+# Pass compiler information to MOPAC's Fortran source
+if(CMAKE_Fortran_COMPILER_ID MATCHES "Flang")
+  option(F2003_INTRINSICS "Replace non-standard intrinsics w/ Fortran 2003 standards" ON)
+else()
+  option(F2003_INTRINSICS "Replace non-standard intrinsics w/ Fortran 2003 standards" OFF)
+endif()
+if(F2003_INTRINSICS)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_IARGC=command_argument_count)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_GETARG=get_command_argument)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_ISNAN=ieee_is_nan)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_IEEE=1)
+  target_compile_definitions(mopac-makpol PRIVATE MOPAC_IARGC=command_argument_count)
+  target_compile_definitions(mopac-makpol PRIVATE MOPAC_GETARG=get_command_argument)
+  if(BUILD_WINMOPAC)
+    target_compile_definitions(mopac-win PRIVATE MOPAC_IARGC=command_argument_count)
+    target_compile_definitions(mopac-win PRIVATE MOPAC_GETARG=get_command_argument)
+    target_compile_definitions(mopac-bz PRIVATE MOPAC_IARGC=command_argument_count)
+    target_compile_definitions(mopac-bz PRIVATE MOPAC_GETARG=get_command_argument)
+  endif()
+else()
+  target_compile_definitions(mopac-core PRIVATE MOPAC_IARGC=iargc)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_GETARG=getarg)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_ISNAN=isnan)
+  target_compile_definitions(mopac-core PRIVATE MOPAC_IEEE=0)
+  target_compile_definitions(mopac-makpol PRIVATE MOPAC_IARGC=iargc)
+  target_compile_definitions(mopac-makpol PRIVATE MOPAC_GETARG=getarg)
+  if(BUILD_WINMOPAC)
+    target_compile_definitions(mopac-win PRIVATE MOPAC_IARGC=iargc)
+    target_compile_definitions(mopac-win PRIVATE MOPAC_GETARG=getarg)
+    target_compile_definitions(mopac-bz PRIVATE MOPAC_IARGC=iargc)
+    target_compile_definitions(mopac-bz PRIVATE MOPAC_GETARG=getarg)
+  endif()
+endif()
+
 # Pass version & commit information to MOPAC's Fortran source
 target_compile_definitions(mopac-core PRIVATE MOPAC_VERSION_FULL="${PROJECT_VERSION}")
 execute_process(COMMAND git rev-parse HEAD OUTPUT_VARIABLE GIT_HASH)

src/PARAM/datinp.F90

@@ -70,7 +70,7 @@ subroutine datinp
 !  The weights given to each reference datum depend on the elements present.
 !  Weights are assigned according to the type of element
    double precision, dimension (107) :: element_weights
-   character, external :: get_a_name*300
+   character(len=300), external :: get_a_name
    integer, external :: end_of_keyword
    double precision, external :: seconds, reada
    double precision, parameter :: &

src/PARAM/parkey.F90

@@ -21,7 +21,7 @@ subroutine parkey (keywrd)
     character (len=*), intent (in) :: keywrd
     integer :: i, j, k
     character :: num*1, line*300
-    character, external :: get_a_name*300
+    character(len=300), external :: get_a_name
     integer, external :: end_of_keyword
     double precision, external :: reada
      if (Index (keywrd, " MNDO ") /= 0) &

src/PARAM/savgeo.F90

@@ -38,7 +38,7 @@ subroutine savgeo (loop, geo, na, nb, nc, xparam, loc)
     character :: num*1
     intrinsic Index
     double precision, external :: reada
-    character, external :: get_a_name*300
+    character(len=300), external :: get_a_name
     save :: iatm, igeo
 !--------------------------------------------------------------------
   !

src/bz/bz.F90

@@ -42,7 +42,7 @@ program BZ
   character      :: num
   ! 
   iw = 6
-  i = iargc()
+  i = MOPAC_IARGC()
   l_read_dat = (i < 2)
   if (i == 0) then
     call graphics(0.0, 0.0, 1)
@@ -60,7 +60,7 @@ program BZ
     call graphics(0.0, 0.0, 100)
     stop
   else
-    call getarg(1, jobnam)
+    call MOPAC_GETARG(1, jobnam)
     j = len_trim(jobnam) 
     if (jobnam(j - 3:j - 3) == ".") then
       suffix = .true.
@@ -71,7 +71,7 @@ program BZ
     end if
     if (i > 1) then
       ir = 25
-      call getarg(2, data_set_name)
+      call MOPAC_GETARG(2, data_set_name)
       i = len_trim(data_set_name) 
       if (i > 4) then
         if (data_set_name(i - 3:i - 3) == ".") then
@@ -330,4 +330,4 @@ subroutine write_keystrokes(text, len_text)
     write(16,'(a)', iostat = status) text
     return
   end subroutine write_keystrokes
-
+

src/input/getdat.F90

@@ -32,7 +32,7 @@ subroutine getdat(input, output)
 !   L o c a l   V a r i a b l e s
 !-----------------------------------------------
       integer, parameter :: from_data_set = 7
-      integer :: i, j, io_stat, l, nlines, iargc
+      integer :: i, j, io_stat, l, nlines
       logical :: exists, arc_file, comments = .true.
       character :: line1*3000, num1*1, num2*1
       character, allocatable :: tmp_comments(:)*120
@@ -53,9 +53,9 @@ subroutine getdat(input, output)
         natoms = 1
       else
         if (run /= 2 .or.jobnam ==" ") then
-          i = iargc()
+          i = MOPAC_IARGC()
           if (i >= run) then
-            call getarg (run, jobnam)
+            call MOPAC_GETARG (run, jobnam)
             natoms = 1
             do i = len_trim(jobnam), 1, -1   !  Remove any unprintable characters from the end of the file-name
               if (ichar(jobnam(i:i)) > 39 .and. ichar(jobnam(i:i)) < 126 .or. jobnam(i:i) =="'") exit
@@ -370,7 +370,7 @@ subroutine getdat(input, output)
 1000  if (nlines < 3 .and. .not. is_PARAM) then
         inquire(unit=output, opened=exists)
         if (.not. exists) open(unit=output, file=trim(jobnam)//'.out')
-        call getarg (run, jobnam)
+        call MOPAC_GETARG (run, jobnam)
         write (0, '(A)') ' INPUT FILE "'//trim(jobnam)//'" MISSING OR EMPTY'
         call mopend ( ' INPUT FILE "'//trim(jobnam)//'" MISSING OR EMPTY')
         return

src/input/wrtkey.F90

@@ -805,7 +805,7 @@ subroutine wrtcon (allkey)
   integer :: i, ielec, ilevel, j, k, l
   logical :: l_add_H = .false., l_temp
   character :: num*1, num1*1
-  character, external :: get_a_name*300, get_text*300
+  character(len=300), external :: get_a_name, get_text
   integer, external :: end_of_keyword
   logical, external :: myword
   double precision, external :: reada

src/integrals/mndod.F90

@@ -253,6 +253,9 @@ subroutine printp(i, para, value, txt)
 !   M o d u l e s
 !-----------------------------------------------
       USE chanel_C, only : iw
+#if MOPAC_IEEE
+      USE, INTRINSIC :: IEEE_ARITHMETIC
+#endif
       implicit none
 !-----------------------------------------------
 !   D u m m y   A r g u m e n t s
@@ -265,7 +268,7 @@ subroutine printp(i, para, value, txt)
 !   L o c a l   V a r i a b l e s
 !-----------------------------------------------
       double precision :: loc_value
-      if (isnan(value)) then
+      if (MOPAC_ISNAN(value)) then
         loc_value = 0.d0
       else
         loc_value = value
@@ -286,6 +289,9 @@ subroutine prtpar
       zpn, zdn, gpp, gp2, hsp, gss, gsp, eisol, eheat, betas, betap, betad, &
       po, ddp, f0dd, f2dd, f4dd, f0sd, g2sd, f0pd, f2pd, alpb, xfac, &
       & g1pd, g3pd, guess1, guess2, guess3
+#if MOPAC_IEEE
+      USE, INTRINSIC :: IEEE_ARITHMETIC
+#endif
 !***********************************************************************
 !-----------------------------------------------
 !   I n t e r f a c e   B l o c k s
@@ -399,7 +405,7 @@ subroutine prtpar
         call printp(i, 'FN24 ', guess2(i,4), 'CORE-CORE VDW EXPONENT 4')
         call printp(i, 'FN34 ', guess3(i,4), 'CORE-CORE VDW POSITION 4')
         do j = 1, 100
-          if (isnan(alpb(i,j))) alpb(i,j)= 0.d0
+          if (MOPAC_ISNAN(alpb(i,j))) alpb(i,j)= 0.d0
         if (Abs (alpb(i,j)) > 1.d-5 .and. used(j)) then
             write (iw, "(I4,A6,i2,F13.8,2X,A)") i, "ALPB_", j,alpb(i,j), "ALPB factor"
             write (iw, "(I4,A6,i2,F13.8,2X,A)") i, "XFAC_", j,xfac(i,j), "XFAC factor"

src/makpol/standard.F90

@@ -282,10 +282,10 @@ subroutine getdat
 
     ir = 25
     iw = 26
-    i = iargc()
+    i = MOPAC_IARGC()
     if (i == 0) then
       write(*,"(a)")"                        Program MAKPOL"
-      write(*,"(a)")"  	"
+      write(*,"(a)")" "
       write(*,"(a)")"  MAKPOL constructs a MOPAC data set for a polymer, layer system, or solid."
       write(*,"(a)")"  It uses either a MOPAC-type data set that contains information about "
       write(*,"(a)")"  the size of the cluster to be built or a raw "".pdb"" or "".ent"" file.  "
@@ -301,23 +301,23 @@ subroutine getdat
       write(*,'(//10x,a,/)') "Makpol only uses one argument, more than one was supplied"
       stop
     end if
-    call getarg (1, jobnam)
+    call MOPAC_GETARG (1, jobnam)
     write(*,*)trim(jobnam)
 !
 ! allow for up to 3 commas in data set file name
 !
     if (i >= 2) then
-      call getarg (2, jobnam_c)
+      call MOPAC_GETARG (2, jobnam_c)
       j = len_trim(jobnam)
       if (jobnam(j:j) == ",") jobnam(j:j) = " "
       jobnam=trim(jobnam)//","//jobnam_c
     end if
     if (i >= 3) then
-      call getarg (3, jobnam_c)
+      call MOPAC_GETARG (3, jobnam_c)
       jobnam=trim(jobnam)//","//jobnam_c
     end if
     if (i == 4) then
-      call getarg (4, jobnam_c)
+      call MOPAC_GETARG (4, jobnam_c)
       jobnam=trim(jobnam)//","//jobnam_c
     end if
 !

src/models/calpar.F90

@@ -27,6 +27,9 @@ subroutine calpar
       USE molkst_C, only : keywrd, method_indo
       USE reimers_C, only: zetad, zetawt, nbfa
       USE chanel_C, only : iw
+#if MOPAC_IEEE         
+      USE, INTRINSIC :: IEEE_ARITHMETIC
+#endif
       implicit none
 !-----------------------------------------------
 !   L o c a l   V a r i a b l e s
@@ -46,9 +49,9 @@ subroutine calpar
 !
       if (method_indo) then
         do i = 1, 107
-          if (isnan(zs(i))) zs(i) = 0.d0
-          if (isnan(zp(i))) zp(i) = 0.d0
-          if (isnan(zd(i))) zd(i) = 1.d-6
+          if (MOPAC_ISNAN(zs(i))) zs(i) = 0.d0
+          if (MOPAC_ISNAN(zp(i))) zp(i) = 0.d0
+          if (MOPAC_ISNAN(zd(i))) zd(i) = 1.d-6
           if(zd(i) == 0.d0) zd(i) = 1.d-6
         end do
       end if

src/output/to_screen.F90

@@ -83,6 +83,10 @@ subroutine current_version (text)
   use maps_C, only : rxn_coord, rc_escf, ekin, lparam, latom
 !
   use drc_C, only: time
+!
+#if MOPAC_IEEE         
+  USE, INTRINSIC :: IEEE_ARITHMETIC
+#endif
 !
   implicit none
   character (len=*) :: text
@@ -433,7 +437,7 @@ subroutine current_version (text)
         write(hook,"(3f"//fmt13p5//")")(press(i),i=1,3)
       end if
     end if
-    if (.not. isnan(dip(4,3))) then
+    if (.not. MOPAC_ISNAN(dip(4,3))) then
       if (Abs(dip(4,3)) > 1.d-20) then
         write(hook,"(a,sp, d"//fmt13p6//", a)")" DIPOLE:DEBYE=",dip(4,3)
         write(hook,"(a,sp, 3d"//fmt13p5//", a)")" DIP_VEC:DEBYE[3]=",(dip(i,3), i = 1, 3)