[ase-users] ImportError: No module named build

[Jens Jørgen Mortensen]

Den 19-02-2018 kl. 22:16 skrev Sean Dix via ase-users:
> I am having an error running ASE using the SLURM job manager utility.
>
> when running I get this error:
> Traceback (most recent call last):
> File "/var/spool/slurmd/job18115/slurm_script", line 15, in <module>
>   from ase.build import fcc111, add_adsorbate, molecule
> ImportError: No module named build
>
> I have three other "from ase..” lines that work without failing. This 
> error only occurs when I include the #SBATCH information and submit 
> the job to the scheduler. I can run the job on the head node using 
> "python pureptoh.py" and it builds the POSCAR fine. Please let me know 
> if more information is needed.

Maybe the compute nodes are picking up an older version of ASE that 
doesn't have the ase.build module (added in 3.11).  You can add a line 
like this: "import ase; print(ase)" to your script to figure out where 
ASE comes from.

Jens Jørgen

>
> system info:
> platform Linux-2.6.32-696.20.1.el6.x86_64-x86_64-with-centos-6.9-Final
> python-3.6.3   /usr/local/bin/python3.6
> ase-3.15.0     /usr/local/lib/python3.6/site-packages/ase/
> numpy-1.14.0   /usr/local/lib/python3.6/site-packages/numpy/
> scipy-1.0.0     /usr/local/lib/python3.6/site-packages/scipy/
>
> beginning of script:
> #!/usr/bin/env python
> #SBATCH -J pureptoh
> #SBATCH --time=1000:00:00
> #SBATCH -N 1
> #SBATCH --ntasks-per-node 20
> #SBATCH -o out.o%j
> #SBATCH -e err.e%j
> #SBATCH --export=ALL
> #SBATCH --mail-type=ALL
> #SBATCH --mail-user=seantdix at gmail.com 
> <mailto:mail-user=seantdix at gmail.com>
>
> from ase import Atoms, Atom
> from ase.calculators.vasp import Vasp
> from ase.constraints import FixAtoms
> from ase.build import fcc111, add_adsorbate, molecule
> from ase.io <http://ase.io> import write, read
>
>
>
> *Sean T. Dix*
> Ph.D. Candidate - Linic Lab
> NSF Graduate Research Fellow
> Department of Chemical Engineering
> University of Michigan, Ann Arbor
>
>
>
>
>
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