psi4 fails when conda installed in symlinked directory #3126
Description
This issue is similar to #3084. For psi4 installed via conda/mamba (both 4.18.2 and 4.19) on an hpc system that has a symlink for the /home directory (the same hpc system in the prior issue), psi4 has trouble resolving paths that don't call .resolve(). while the changes made in response to #3084 mostly fix the issue, there appears to be two other places .resolve() should be added:
Lines 47 to 48 in e105cc2
The full error is below:
[2024-01-25 07:17:41 EST] INFO: qcfractalcompute.config: Reading configuration data from configs/config.3049902-1.yaml
Traceback (most recent call last):
File "/lila/home/iacovec/miniforge3/envs/qcfractalcompute/lib/python3.12/site-packages/qcfractalcompute/run_scripts/qcengine_list.py", line 12, in <module>
progs = {x: qcengine.get_program(x).get_version() for x in qcengine.list_available_programs()}
File "/lila/home/iacovec/miniforge3/envs/qcfractalcompute/lib/python3.12/site-packages/qcfractalcompute/run_scripts/qcengine_list.py", line 12, in <dictcomp>
progs = {x: qcengine.get_program(x).get_version() for x in qcengine.list_available_programs()}
File "/home/iacovec/miniforge3/envs/qcfractal-worker-psi4-18.2/lib/python3.10/site-packages/qcengine/programs/psi4.py", line 111, in get_version
raise TypeError(f"Error {rc} retrieving Psi4 version: stdout: {so}, stderr: {se}")
TypeError: Error 1 retrieving Psi4 version: stdout: , stderr: Traceback (most recent call last):
File "/home/iacovec/miniforge3/envs/qcfractal-worker-psi4-18.2/bin/psi4", line 213, in <module>
import psi4 # isort:skip
File "/lila/home/iacovec/miniforge3/envs/qcfractal-worker-psi4-18.2/lib/python3.10/site-packages/psi4/__init__.py", line 64, in <module>
raise KeyError(f"Unable to read the Psi4 Python folder - check the PSIDATADIR environmental variable - current value is {str(data_dir)}")
KeyError: 'Unable to read the Psi4 Python folder - check the PSIDATADIR environmental variable - current value is /lila/home/conda/feedstock_root/build_artifacts/psi4_1696426865911/work/build/stage/share/psi4'
To decode this output a little, the failure results from qcarchive trying to get the version of psi4. The specific qcarchive code is here: https://github.com/MolSSI/QCFractal/blob/32a29a86d6673b0ea1a743b02d3af314c2fd164c/qcfractalcompute/qcfractalcompute/run_scripts/qcengine_list.py#L12
The code to query the version in qcarchive is newer than issue #3084, which is why it probably was not caught at the time.