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MatthijsHak / MetalDock

Dock organometallic compounds to proteins/DNA/biomolecules
MIT License
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ASE/ORCA connection issue #38

Open LLayug opened 1 month ago

LLayug commented 1 month ago

Hello! I believe I may have an issue with ase/orca running. I have tried both

export ASE_ORCA_COMMAND='/full/path/to/orca/orca PREFIX.inp > PREFIX.out' — as mentioned on the readthedocs

and

export ASE_ORCA_COMMAND=/root/path/to/metaldock — as mentioned in some other issue posts

However, I still get this issue when running the test files https://github.com/MatthijsHak/MetalDock/tree/main/examples/example_runs/vacancy_coordination_sphere/ORCA:

ase.calculators.calculator.CalculationFailed: Calculator "orca" failed with command "/Users/macbookair/Applications/orca_5-0-4 single_point.inp > single_point.out" failed in /Users/macbookair/Downloads/Test/output/QM/single_point with error code 126

I also get the same issues running other files that have worked on another labmate's computer that runs metaldock properly. I have installed ase 3.22.1, as suggested, but still no luck.

Thank you!

MatthijsHak commented 1 month ago

It looks from your path that you do not explicitly set the path to the orca binary. Within the bin directory of the orca directory, there should be an orca executable. The path should be set to this file.

LLayug commented 1 week ago

Hello! Even as I set the full path to orca in the ASE_ORCA_COMMAND as the path to the orca executable itself, it still gives me a similar error:

ase.calculators.calculator.CalculationFailed: Calculator "orca" failed with command "orca single_point.inp > single_point.out" failed in /Users/macbookair/Desktop/Mdock-Test-Files/Test-GHub/output/QM/single_point with error code 125