BadConfiguration: No configuration of 'orca' on macOS ARM despite correct environment variables

[tenkak]

Dear Sir:

I met a problem when I tried to run this project with ORCA as engine, details are as following:
My System Environment:

OS:** macOS Sequoia 15.5
Architecture:** Apple Silicon (M-series / ARM64)
MetalDock Version:** Installed from the main branch on GitHub.
ORCA Version: 5.0.0
Installation Method: Python 3.9 in a conda environment.

My Problem Description:

When I run a docking calculation that requires a QM geometry optimization step, MetalDock fails with ase.calculators.calculator.BadConfiguration: No configuration of 'orca'.

This happens despite the fact that my environment is, to the best of my knowledge, configured perfectly correctly.

I have verified the following:

1. My ORCA executable can run on its own. When I call it directly from my terminal, it prints its help message as expected:

   $ /Users/tenkak/Downloads/orca_5_0_0_macosx_arm64_openmpi411/orca
   This program requires the name of a parameterfile as argument
   For example ORCA TEST.INP

2. The ASE_ORCA_COMMAND environment variable is correctly set and exported in my shell. The echo command confirms this:

   $ echo $ASE_ORCA_COMMAND
   /Users/tenkak/Downloads/orca_5_0_0_macosx_arm64_openmpi411/orca

And here is my final traceback:
(metaldock_env) tenkak@TENKAdeMacBook-Air docking_project1 % metaldock -i docking_cucl2.ini -m dock
#==============================================================================#
STARTING METALDOCK
#==============================================================================#

RECEPTOR PDBQT FILE ALREADY EXISTS

CANONICALIZING LIGAND STRUCTURE

STARTING ORCA GEOMETRY OPTIMIZATION...
Traceback (most recent call last):
File "/opt/anaconda3/envs/metaldock_env/bin/metaldock", line 8, in
sys.exit(main())
File "/Users/tenkak/MetalDock/src/metal_dock/main.py", line 96, in main
docking(par)
File "/Users/tenkak/MetalDock/src/metal_dock/main.py", line 40, in docking
metal_complex.qm_engine.run()
File "/Users/tenkak/MetalDock/src/metal_dock/orca_engine.py", line 27, in run
self._run_geom_opt()
File "/Users/tenkak/MetalDock/src/metal_dock/orca_engine.py", line 44, in _run_geom_opt
self._orca_geom_opt()
File "/Users/tenkak/MetalDock/src/metal_dock/orca_engine.py", line 364, in _orca_geom_opt
mol.calc = ORCA(label='geom',
File "/opt/anaconda3/envs/metaldock_env/lib/python3.9/site-packages/ase/calculators/orca.py", line 100, in init
super().init(template=OrcaTemplate(),
File "/opt/anaconda3/envs/metaldock_env/lib/python3.9/site-packages/ase/calculators/genericfileio.py", line 284, in init
raise BadConfiguration(
ase.calculators.calculator.BadConfiguration: No configuration of 'orca'. See 'https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html#calculator-configuration'

I'm looking forward to your reply

Thanks a lot,
tenkak