Primary errors on setting up DIRAC

[Wilken Misael]

Dear developers and users, 

I'm following the instructions in the Dirac site but I have noticed some inconsistencies that have caused calculation errors, even with the primary calculations provided in the site.

Basically I do the installation in my desktop (Ubuntu) and then I do the "make" for all tests be made. Ok, they all run. I put the dirac.x binary in the proper folder, the pam script in the script folder... But when I go forward to any simple calculation in any directory the program does not recognize the pathway to the basis set directory. 

Basis "cc-pVDZ" doesn't exist
  basis name, STRING=./cc-pVDZ                                                                                                                                                                                              
  basis name, BASNAM=cc-pVDZ                                                                        


  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---                      


 Date and time (Linux) : Sat Apr 18 15:27:53 2020
 Basis set not found. Check whether DIRAC can locate basis set libraries.
DIRAC pam run in /home/wilken/DIRAC

This is an inconsistency as all the tests had run. Well, then I put the basis set in the same directory as the calculation and then an error occurs when the SCF starts, as the program says that another basis set, that is not even the one I've been working on (any basis set that I put the calculation doesn't run) is found.

Can someone help me? I'm a new user on DIRAC but I don't think this is related to the program itself.

[Yingxing Cheng]

Dear Wilken,

The easiest way is to set a 'BASDIR' environment variable to the basis set directory you want to use. You can also `make install` to install DIRAC in a specified directory 'DIRAC_dir' and put DIRAC_dir/bin to your environment path. In this way, you don't need to move the pam-dirac script by hand.

Best regards,

Yingxing 

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Yingxing Cheng, Ph.D.

Center for Molecular Modeling (CMM)

Ghent University, Belgium

E-mail: Yingxin...@UGent.be

[Radovan Bast]

more background to this:
pam by default expects basis/ to be in the same folder. this does not
have to be this way, but then you need to export BASDIR as Yingxing
indicated. you can also use pam --basis (see pam --help).

good luck!
radovan

> To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/CAMKo90vShLxat6LEHXoRetUnaC3zPG7nSfot9u_uWDTartu3oQ%40mail.gmail.com.

[Wilken Misael]

I have done the make install and put some lines in the bashrc and it worked out for one input. I will see what will happen to the others.

Thank you.

Best regards.