Scripts to extract data from MOPAC calculations?

[icamps]

I am doing calculations with MOPAC. As I have many systems (around 40), extracting the date manually, besides being tiring it can cause errors. I already worked with ASE, but the data it can extract is very limited.

My question is: Are there available scripts (Bach, Python, etc.) to automatically extract data from MOPAC calculations?

Note: I am thinking in extracting all (or most all) the useful data: heat of formation, molecular orbitals (w/, w/o spin polarization), energies, frequencies, thermochemistry data, forces, etc.

Regards,

Camps

[godotalgorithm]

MOPAC's testing process does parse output files (tests/compare_output.py), but not in a way that is useful for extracting specific properties right now.

This is one of the motivating reasons to develop a Python interface to MOPAC beyond some of these other interfaces like ASE - they don't expose a lot of data and/or features. Right now, the path of least resistance for output extraction is to rely on the AUX files (use the AUX keyword and examine input.aux that is produced by running input.mop), which is a highly machine-readable text file. Would parsing the AUX files be sufficient for your needs, or is there data that you are interested in that is missing from the AUX files?

If a Python interface parses the AUX output, then what do you see as a convenient format for further use in a Python workflow? Would it be sufficient to have a MOPAC output data object that simply assigns each block of data to a sensibly named float/vector/matrix, or do you have something else in mind?

[icamps]

Thank you. I will take a look at the AUX files.

[zfekete2]

@icamps Not everything, but to to handle vibrational calculations (plus some thermochemistry) I have a bunch of scripts, mostly (g)awk. These are mostly useful for my own work, but I can show if you're interested.