Batching multiple cube generation for several compound

andrzejek · 2025-05-20 10:47:17

Hello
In my current directory [.] are folders named after *.mwfn generated with NTO for different excitations (S1, T1, T2...). So it is like

./compound1-S1/compound1-S1.mwfn
./compound1-T1/compound1-T1.mwfn
./compound2-S1/compound2-S1.mwfn
./compound2-T1/compound2-T1.mwfn
./compound2-T2/compound2-T2.mwfn

I need to generate CUBES for occupied and virtual orbitals for each .mwfn file. The commands sequence is:

Can you share batch code to do that? I dont know programming and doing it manually is cumbersome
Thanks

sobereva · 2025-05-20 16:24:10

Please check Section 5.3 of Multiwfn manual, where I described how to use Multiwfn in batch mode by writting Linux shell script

andrzejek · 2025-05-20 20:14:33

But this results in multiple Multiwfn instances being run one by one, instead of reloading.

sobereva · 2025-05-21 02:55:52

It doesn't matter, no extra computational cost.

andrzejek · 2025-05-22 07:43:54

Unfortunately, it does for me— My computer freezes and I am not able to do anything. I need to reset it

andrzejek · Yesterday 14:22:34

this could be overcome i files generate by multiwfn differ, e.g. by prefix, instead of being constiently l or h, this cause overwriting when i iterate

E.g. this code doesnt work:

#!/bin/bash

# Save the current directory
start_dir=$(pwd)

# Find .mwfn files and process each
find . -type f -name "*.mwfn" | sort | while read -r fullpath; do
    # Extract directory and filename
    dir=$(dirname "$fullpath")
    file=$(basename "$fullpath")

    echo "Processing $file in $dir"

    # Change to the file's directory
    cd "$dir" || continue

    # Run Multiwfn with input commands
    /Users/apm/Applications/Wineskin/Multiwfn.app/Contents/MacOS/wineskinlauncher << EOF
$file
200
3
h
2
3
l
2
0
r
EOF

    # Wait 15 seconds before processing the next file
    sleep 60

    # Return to the original directory
    cd "$start_dir" || exit
done

Last edited by andrzejek (Yesterday 14:34:22)

Multiwfn forum

#1 2025-05-20 10:47:17

Batching multiple cube generation for several compound

#2 2025-05-20 16:24:10

Re: Batching multiple cube generation for several compound

#3 2025-05-20 20:14:33

Re: Batching multiple cube generation for several compound

#4 2025-05-21 02:55:52

Re: Batching multiple cube generation for several compound

#5 2025-05-22 07:43:54

Re: Batching multiple cube generation for several compound

#6 Yesterday 14:22:34

Re: Batching multiple cube generation for several compound

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