I compiled the noGUI version of MultiWFN dev 3.7 and want to share my experience.
*) Hashbang
I would strongly suggest to add #!/bin/bash as the first line to the noGUI.sh, since runnig ./noGUI.sh will launch whatever shell the user is using.
*) Grep matches binary files
In some files the grep command recognizes a special character and assumes the file as binary. This is then appended to some files in the noGUI/ folder and causes compilation problem. Adding the -a option will make grep treat all files as regular text files.
*) Grep regex
In otherfunctions.f90 a plotting-related function is called that is not included in the grep command: "call axsscl"
Another way of making the grep command look nicer would be to give individual expressions instead of the logical |
grep -a -v -i -e "use dislin_d" \
-e "use plot" \
-e "use GUI" \
-e "call gifmod" \
[...........]
-e "call setgraphformat" \
-e "call setfil" \
-e "call SETVLT" \
-e "call axsscl" $f90 > noGUI/$f90
*) walltime in STM subroutine
Three lines with walltime calls cause problems in the STM subroutine, that I simply deleted from the otherfunc3.f90. I don't know why, but without those it compiled nicely!
1446 call walltime(iwalltime1)
1462 call walltime(iwalltime2)
1463 write(*,"(' Calculation took up time',i10,' s')") iwalltime2-iwalltime1