simonmb
commented
1 hour ago Hi, can you change the line of code in moleules.py to:
self.seg_sigma_raw = cosmo_info['seg_sigma_raw'] if cosmo_info['seg_sigma_raw'].size != 0 else cosmo_info['seg_sigma_raw_uncorrected']If you can confirm, that this solves the issue, I would commit the changes.
Issue: I'm using OpenCOSMO-RS to calculate descriptors for a molecule, and I'm encountering a ValueError when I attempt to add a molecule using a .orcacosmo file generated from ORCA 6.0.
Steps to Reproduce:
Generated the COSMO-RS compatible .orcacosmo file (cosmors-10.solute.orcacosmo) using ORCA 6.0.
Used the following Python code to add this molecule in OpenCOSMO-RS:
import numpy as np from opencosmorspy import Parameterization, COSMORS
crs = COSMORS(par='default_orca') crs.par.calculate_contact_statistics_molecule_properties = True
molecule = ['/home/jeon/test/cosmors-10.solute.orcacosmo'] crs.add_molecule(molecule)
Error Message:
ValueError Traceback (most recent call last) ... File ~/miniconda3/envs/cosmors/lib/python3.13/site-packages/opencosmorspy/cosmors.py, line 120, in COSMORSEnthalpic.add_molecule self.seg_sigma_raw = cosmo_info['seg_sigma_raw'] if cosmo_info['seg_sigma_raw'] else cosmo_info['seg_sigma_raw_uncorrected'] ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()
The error indicates an issue with the seg_sigma_raw array, suggesting that OpenCOSMO-RS is unable to properly parse or handle this data.
Details:
Python Environment: Miniconda, Python 3.13 OpenCOSMO-RS version: [Specify the version here] ORCA Version: ORCA 6.0 Operating System: [Specify OS here, e.g., Ubuntu 20.04]
Additional Notes:
I tried with different .orcacosmo files, and the error consistently appears with the same trace. The documentation does not specify any limitations for ORCA 6.0 output compatibility, so I assume the file format is supported.
Expected Behavior: OpenCOSMO-RS should parse the .orcacosmo file correctly and proceed with descriptor calculations without errors.
Request for Help: Could you provide guidance on whether this is a compatibility issue or if there is a workaround for this error? Additionally, if there is a specific format expected for the .orcacosmo file beyond the standard ORCA output, please let me know.
Thank you for your assistance!