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libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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Import quippy Error: Aborted #274

Closed vishankkumar closed 3 years ago

vishankkumar commented 3 years ago

Hi,

I have installed quippy on hpc following all the steps till make install-quippy and it compiled without an error but now if I run the tests or simply import quippy in python, it prints Aborted and exit python. Any idea if I am missing something or have to set some paths?

gabor1 commented 3 years ago

hm.. hard to say, maybe dome of the more wizardly python experts here will chip in. it’s important that the C compiler used in the process of building quippy is compatible with the python you run. hpc centers sometimes have weird python and compiler configurations.

-- Gábor

Gábor Csányi Professor of Molecular Modelling Engineering Laboratory, University of Cambridge Pembroke College Cambridge

Pembroke College supports CARA. A Lifeline to Academics at Risk. http://www.cara.ngo/

On 26 Jan 2021, at 20:29, Vishank Kumar notifications@github.com wrote:

Hi,

I have installed quippy on hpc following all the steps till make install-quippy and it compiled without an error but now if I run the tests or simply import quippy in python, it prints Aborted and exit python. Any idea if I am missing something or have to set some paths?

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gelzinyte commented 3 years ago

In my case the issue was with f90wrap installation from conda-forge; re-installing from source in QUIP (pip install QUIP/src/f90wrap) worked.

jameskermode commented 3 years ago

Yes - the only version of f90wrap that currently works with QUIP is the tagged version in QUIP/src/f90wrap. Neither the pip release nor the conda one are sufficiently up to date. Making a new release is on my TODO list...