[ase-users] ImportError: No module named gulp

[Offermans Willem]

Dear Mamy Rivo DIANZINGA and ASE friends,

Be sure to include the ASE-USERS-LIST (ase-users at listserv.fydik.dtu.dk<mailto:ase-users at listserv.fydik.dtu.dk>) in your (future) e-mail communication.
Other ASE friends will benefit from (possible) solution to your problem.
It will also tremendously increase the chance of finding a solution to your problem.

To me, the error message is quite clear:

From your mail:

<snip>
...

Be sure to have set correctly $GULP_LIB or to have the force field library.
…
</snip>

Did you consider this advice! Maybe it solves your problem by taking action on this.

Or search for the combination ``ase gulp force field library`` with your favourite search engine. It might give you hints.


Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 14 Nov 2018, at 20:04, Mamy Rivo DIANZINGA <dmamyrivo at gmail.com<mailto:dmamyrivo at gmail.com>> wrote:

Dear Sir Offermans,
I really really appreciate your great will for helping me.
Thank you very much for that. As I told you, I would
like to use GULP through ASE, but I have serious troubles.
Actually, I am using linux, and I would like to run this test file (ulp.py) that is
here (https://wiki.fysik.dtu.dk/ase/ase/calculators/gulp.html#module-ase.calculators.gulp). When I compile using 'python ulp.py', it shows:

Traceback (most recent call last):
  File "ulp.py", line 53, in <module>
    calc = GULP(keywords='conp', shel=['O1', 'O2'], conditions=c)
  File "/home/dmamyrivo/.local/lib/python2.7/site-packages/ase/calculators/gulp.py", line 74, in __init__
    self.library_check()
  File "/home/dmamyrivo/.local/lib/python2.7/site-packages/ase/calculators/gulp.py", line 192, in library_check
    raise RuntimeError("Be sure to have set correctly $GULP_LIB "
RuntimeError: Be sure to have set correctly $GULP_LIB or to have the force field library.

using the commands you gave me, I can find 'gulp', here:
.local/lib/python2.7/site-packages/ase/calculators/gulp.py
.local/lib/python2.7/site-packages/ase/calculators/gulp.pyc

Sir Offerman, here are the details of my problem. Can you please Sir help me?
Thank you very much !!!
Cheers
<ulp.py>

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