Dear users,
I want to use "getdet" script to convert example MCSCF wave function which is calculated by gamess code. However, I could not run this command.
Happy new year and Thanks in advance.
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[s.nasiri@chemcluster gamess]$ cd MCSCF_demo/
[s.nasiri@chemcluster MCSCF_demo]$ ls
CI HF HFVMC MCSCF MCSCFVMC
[s.nasiri@chemcluster MCSCF_demo]$ cd MCSCF
[s.nasiri@chemcluster MCSCF]$ ls
gamess.data gwfn.data mcscf_again.dat mcscf_again.inp mcscf_again.log mcscf.dat mcscf.inp mcscf.log
[s.nasiri@chemcluster MCSCF]$ pwd
/home/s.nasiri/CASINO/utils/wfn_converters/gamess/MCSCF_demo/MCSCF
[s.nasiri@chemcluster MCSCF]$ ./../../getdet -t gms -r 0.01 mcscf_again.log
-bash: ./../../getdet: /usr/local/shared/bin/perl: bad interpreter: No such file or directory
getdet script
Re: getdet script
Dear s.nasiri,
I am not familiar with the "getdet" script, although I have experienced what you are describing with a perl script before. Often this error is the cause of improper end-line character formatting. Try running "dos2unix" on the script and see if you still have the error.
Thanks, Ryan.
p.s. Happy New Year to you too, in a few days!
p.p.s If you look inside getdet, you should find the string : "for question, contact A. Badinski at [email protected]"
I am not familiar with the "getdet" script, although I have experienced what you are describing with a perl script before. Often this error is the cause of improper end-line character formatting. Try running "dos2unix" on the script and see if you still have the error.
Thanks, Ryan.
p.s. Happy New Year to you too, in a few days!
p.p.s If you look inside getdet, you should find the string : "for question, contact A. Badinski at [email protected]"
Re: getdet script
Dear Ryan_Hunt
Thanks for your help. unfortunately this did not work for my problem.
[s.nasiri@chemcluster gamess]$ dos2unix getdet
dos2unix: converting file getdet to UNIX format ...
[s.nasiri@chemcluster gamess]$ cd MCSCF_demo/MCSCF/MCSCF
[s.nasiri@chemcluster MCSCF]$ ls
gamess.data gwfn.data mcscf_again.dat mcscf_again.inp mcscf_again.log mcscf.dat mcscf.inp mcscf.log
[s.nasiri@chemcluster MCSCF]$ ./../../getdet -t gms -r 0.01 mcscf_again.log
-bash: ./../../getdet: /usr/local/shared/bin/perl: bad interpreter: No such file or directory
Thanks for your help. unfortunately this did not work for my problem.
[s.nasiri@chemcluster gamess]$ dos2unix getdet
dos2unix: converting file getdet to UNIX format ...
[s.nasiri@chemcluster gamess]$ cd MCSCF_demo/MCSCF/MCSCF
[s.nasiri@chemcluster MCSCF]$ ls
gamess.data gwfn.data mcscf_again.dat mcscf_again.inp mcscf_again.log mcscf.dat mcscf.inp mcscf.log
[s.nasiri@chemcluster MCSCF]$ ./../../getdet -t gms -r 0.01 mcscf_again.log
-bash: ./../../getdet: /usr/local/shared/bin/perl: bad interpreter: No such file or directory
Re: getdet script
Dear s.nasiri,
I'm sorry but that's the only idea I had! I dont currently have time to dig around myself .
Good luck! - Ryan.
I'm sorry but that's the only idea I had! I dont currently have time to dig around myself .
Good luck! - Ryan.
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Re: getdet script
There is a Gamess code available from Albert Defusco that converts the Gamess wavefunction direcly into casino format. That may make your like easier...
As to the converter:
If I remember correctly, one of the problems with the gamess converter was that it is based on the output format of a particular program version. If you are using a different one, the number of blank lines is different and the code does not work. (I think I got exaclty your error message when I tried a year or so ago) It is quite easy to find the corresponding bits in the code but it's a pain to adjust it, because the output format of gamess changes in virtually every version...
As to the converter:
If I remember correctly, one of the problems with the gamess converter was that it is based on the output format of a particular program version. If you are using a different one, the number of blank lines is different and the code does not work. (I think I got exaclty your error message when I tried a year or so ago) It is quite easy to find the corresponding bits in the code but it's a pain to adjust it, because the output format of gamess changes in virtually every version...
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- Posts: 53
- Joined: Thu Jan 30, 2014 1:25 am
Re: getdet script
Hi s.nasiri,
I have not used getdet, but the error message suggests that perl is not installed in the location given in the first line of the getdet script. Could you delete the first line of the script so that the second line becomes the first, i.e., change
to
and let me know if that makes the script run on your system?
Thanks,
Pablo
I have not used getdet, but the error message suggests that perl is not installed in the location given in the first line of the getdet script. Could you delete the first line of the script so that the second line becomes the first, i.e., change
Code: Select all
#!/usr/local/shared/bin/perl -w
#!/usr/bin/perl
Code: Select all
#!/usr/bin/perl
Thanks,
Pablo
Hey there! I am using CASINO.