nwchem-6.8 is broken - Githubissues

insilichem / conda-recipes

Miscelaneous conda recipes needed by our software

https://anaconda.org/InsiliChem

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nwchem-6.8 is broken #1

Open jaimergp opened 5 years ago

jaimergp commented 5 years ago

It was compiled against openmpi 3.0 (and unpinned!), but that version is no longer available in conda-forge (considered broken). Now, it would installed with openmpi 3.1, which fails with:

error while loading shared libraries: libmpi_usempi.so.40: cannot open shared object file: No such file or directory

I will update the recipe to pin it to 3.1 and also update it to nwchem-6.8.1. Building as I write.

Current build for version 6.8 will be labelled as broken.

jaimergp commented 5 years ago

I think I was doing some progress, but I didn't get it to work. I guess people will have to use their system's packages for now (available for Fedora/CentOS, Debian/Ubuntu and Arch Linux).

My last attempt is referenced in commit bd65ef777ea7b868b54ee202a3f35e8d5bda43aa.