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Subject: RE: [NWCHEM] ImportError: No module named nwgeom
Date: Tue, 5 Feb 2008 16:47:19 -0800
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From: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
To: "Oliveira, Osmair V" <osmair.oliveira@pnl.gov>,
        <nwchem-users@emsl.pnl.gov>
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Osmair,=20

Please make sure that your PYTHONPATH includes a path to the
contrib/python containing the .py python modules. These modules are
necessary to run the example.

Thanks,

Bert de Jong, Ph.D.  Chief Scientist
Capability Steward / NWChem developer
High Performance Software Development
Environmental Molecular Science Laboratory
Pacific Northwest National Laboratory
P.O. Box 999, Mail Stop K8-91
Richland, WA 99352

Phone: (509) 371-6476 Email: bert.dejong@pnl.gov
Fax: (509) 371-6445     Room: EMSL 1371
Web: http://mscf.emsl.pnl.gov


-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Oliveira,
Osmair V
Sent: Tuesday, February 05, 2008 4:28 PM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] ImportError: No module named nwgeom


Hi,

I try to run the folling example:


start

geometry
  h   -1.14021826     0.50306614    -0.36446418
  o   -0.65375296    -0.24492314     0.08947821
  o    0.65375296     0.24492314     0.08947821
  h    1.14021826    -0.50306614    -0.36446418
end

basis
  h library sto-3g
  o library sto-3g
end

print none

python
  from nwgeom import scan_input
  input =3D '''
          geometry adjust noprint
            zcoord
              torsion 1 2 3 4 hooh %f constant
            end
          end
          '''
  scan_input(input, [-125.0], [+125.0], 24, 'scf', task_optimize) end

task python

 But, I found the following error occurr:

>Traceback (most recent call last):
>  File "nwchem.py", line 1, in <module>
>    from nwgeom import scan_input
>ImportError: No module named nwgeom
>
------------------------------------------------------------------------
> python failed          0
>=20
>-----------------------------------------------------------------------
>-
>=20
>-----------------------------------------------------------------------
>-
>  current input line :
>    29: task python

Someone can I help me?. For instance, I have been install NWChem with
python and its work fine Thanks

Osmair V Oliveira