Minor bugfixes for GNU build (crest-lab#273)

README.md

@@ -63,6 +63,8 @@ Working and tested builds of CREST (mostly on Ubuntu 20.04 LTS):
 |--------------|----------|------------------------|:--------------:|:----------:|
 | CMake | GNU (gcc 10.3.0)  | [OpenBLAS](https://github.com/xianyi/OpenBLAS) (with OpenMP) | dynamic | ✅ |
 | CMake | GNU (gcc 10.3.0)  |  [MKL shared (oneAPI 2023.1)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html) | dynamic | ✅ |
+| CMake | GNU (gcc 9.5.0)  |  [MKL shared (oneAPI 2023.1)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html) | dynamic | ✅ |
+| CMake | [Intel (`ifort`/`icc` 2021.9.0)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html)   | [MKL static (oneAPI 2023.1)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html) | dynamic | ✅ |
 | Meson | [Intel (`ifort`/`icc` 2021.9.0)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html)   | [MKL static (oneAPI 2023.1)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html) | static  | ✅ |
 | Meson | [Intel (`ifort` 2021.9.0/`icx` 2023.1.0)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html)   | [MKL static (oneAPI 2023.1)](https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl.html) | static  | ✅ |
 

src/legacy_algos/protonate.f90

@@ -63,6 +63,14 @@ subroutine protonate(env,tim)
 
   logical :: ex
 
+  interface
+    subroutine xtblmo(env, print)
+      import :: systemdata
+      type(systemdata) :: env
+      logical, optional :: print
+    end subroutine xtblmo
+  end interface
+
 !--- printout & clean directory
   call protclean
   call prothead
@@ -87,7 +95,7 @@ subroutine protonate(env,tim)
 
 !--- do the xTB calculation for the LMOs
   call tim%start(1,'LMO calc.')
-  call xtblmo(env)
+  call xtblmo(env,.true.)
   call tim%stop(1)
   inquire (file='coordprot.0',exist=ex)
   if (.not.ex) then

src/msreact/msmod.f90

@@ -356,7 +356,7 @@ subroutine readbasicpos(env,nbaseat,basicatlist)
     close (ich)
     basicatlist = pack(dumlist,dumlist .ne. 0) ! sort out zeroes
     nbaseat = size(basicatlist)
-    write (*,"('Protonation sites at atom positions:', *(i))") (basicatlist(i),i=1,nbaseat)
+    write (*,"('Protonation sites at atom positions:', *(i5))") (basicatlist(i),i=1,nbaseat)
     call remove('xtb.out')
   end subroutine readbasicpos
 
@@ -583,7 +583,7 @@ subroutine calcmolbar(env,mso,np,barcodes,stat)
     ! molbar on multiple core is faster but was unstable in some cases, single core more stable
     !write(jobcall,'(a)') 'molbar *temp.xyz -s  > molbar.out'
 
-    write (jobcall,'(a,i,a)') 'molbar *temp.xyz -s -T ',env%threads,' > molbar.out'
+    write (jobcall,'(a,i0,a)') 'molbar *temp.xyz -s -T ',env%threads,' > molbar.out'
     write (*,*) "Calling molbar for sorting out duplicates by molbar"
 
     call execute_command_line(trim(jobcall))