Multiwfn forum

nico

Member

Registered: 2020-05-27

Posts: 8

Compiling MultiWFN noGUI dev 3.7

Hi,

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,854

Website

Re: Compiling MultiWFN noGUI dev 3.7

Thank you for your advices. I have upated the script.
The reason of the last problem is that I forgot to add "use util" in the STM subroutine. I just updated the source code package to fix this problem.