Error in building psi4 via conda on Ubuntu

build
1

I am installing psi4 on an Ubuntu 17.10 machine using the conda package. On running psi4 --test I get one fail

…/anaconda3/envs/psi4/lib/python3.5/site-packages/psi4/tests/test_addons.py::test_pcmsolver Error: Error: Getkw, line 33 in /scratch/psilocaluser/conda-builds/pcmsolver_1499412534217/work/src/utils/getkw/Getkw.cpp: Open failed: @pcmsolver.inp

I also get no instructions from the installer about adding paths to the executable to the .bashrc as it suggests should happen in the documentation. I have tried adding this - looked like the most likely result from a “find” search

export PATH="/home/user/anaconda3/envs/psi4/bin/psi4:$PATH"

but this hasn’t made any difference.

I also get a message that no psi4 module exists when I try to import it in a python interpreter.

Any help in solving this appreciated.

2

Don’t worry about the pcmsolver error (unless you’re planning to run pcm). We had a directory miscommunication problem that’s fixed in the repo (though that hasn’t percolated to conda yet).

It should have printed something like this (with paths filled in). But in any case, the fact that you could run psi4 --test indicates that the basic paths are set up right. The only thing wrong with your export line is that the second “psi4” needs to go; PATH wants directories, not files, so should end in psi4/bin:$PATH.

Here’s other directions since the psi4conda ones were lost. Most important thing to do is set PSI_SCRATCH, then you should be good to go.

Make sure you have the conda env activated before importing into interpreter. Without adjusting PYTHONPATH, psi is set up to be found only by /home/user/anaconda3/envs/psi4/bin/python.

3

that’s great - thank you. Something of a “doh” with my path setting.

Everything else in the tests looked OK. There were some that were skipped but I guess those were not applicable and the pcm is the only one that returned a fail so should be OK.

4

Right, some tests aren’t applicable. Reap/Sow is broken on Py3, so those tests won’t run, and you won’t run Psi’s tests to interface with codes you don’t have. Should be fine!