Re: [Freeon-users] freeon documentation

[Jose R. Valverde]

Hi Gao,

        now that you have it running (at least mostly), I think it is
time for you to get acquainted with the package. Personally, I tend to
deal with many tools simultaneously, and in several fields, so I am
prone to forget the details.

        That is why I usually try to automate work as much as possible.

        So, I am producing here two trivial scripts that may help you.
Both are to be called from the same directory as the configuration
file.

        mondo.sh config.inp

        I wrote this one so output data would not clobber directories,
it creates a subdirectory and runs the calculation inside it.

        fon file.xyz calculation

        Then, as I forget details, I created this one: it takes an
XYZ file and a computation to perform and generates the configuration
file in a subdirectory, running FreeON on it.

        The trick is simple: it combines a template for the computation
taken from a special directory where I store them and combines it with
the XYZ file.

I usually store the scripts in $FREEON_HOME/sh and the templates in 
$FREEON_HOME/templates
        
Both could benefit from additional tweaking, and I'll likely do eventually. 
I hope someone finds them useful.

                                j

On Mon, 30 Apr 2012 18:54:43 +0000
Gao Bin <address@hidden> wrote:
> Hi, Matt
> 
> Thank you. It is my fault, I thought I could use FreeON without "make 
> install". I have solved the problem. But again I have some new questions:
> 
> (1) I have tried H2.inp in Validate/SinglePoint/Restricted, it passed. But I 
> wonder if it possible to run some commands by executing all the tests in 
> Validate?
> 
> (2) When I tried H2O.inp in examples, I got some different error:
> 
> JForce                           :: RhoEcon = 2.88462, Gaussians = 78
>  Counting error in IntegrateNCollate
>  GOING DOWN GOING DOWN GOING DOWN GOING DOWN GOING DOWN 
>  << Counting error in IntegrateNCollate>>
>  GOING DOWN GOING DOWN GOING DOWN GOING DOWN GOING DOWN 
> Unknown error: </usr/local/bin/JForce H2O_8468 ForceEvaluation 7 1 1 7 1 1 
> /tmp/FreeON-scratch-H2O_8468-ugp7u9/>
> 
> I also enclosed the output file in the attachment. Could you please help me 
> fix this error? Thank you.
> 
> Cheers
> 
> Gao

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mondo.sh
Description: application/shellscript

fon
Description: Binary data