I have bee working with the input files and have found that the default name is job whatever. If I am running through several molecules I have to take the time to rename them to a unique name. It seems to me it would be better to have the default name to be the same as the filename you are study…

Yes, it’s a good idea. I added the patch, so it’s now part of the continuous / nightly builds for 2.1. Set the default filename in input generators (#3013) master ← ghutchis:enh-default-generator-filename …

[image] Helium5793: For things like this it would be good to have a settings file that the user could fill out and have it default to what the computer has available. The nightly builds remember settings in the input generators, yes. [image] Helium5793: default name to be the same as the…

@Helium5793 Are these i) large batches of input files to generate and ii) are the instructions to deliver to MOPAC per batch the same? Do you feel comfortable with the command line? Let’s assume you have two structure files, benzene.xyz and pyridine.xyz in one folder, and you have openbabel at han…

Instead, let us assume this. One wants to compare the properties of benzene, toluene, all the Xylenes, and mesitylenes in mopac(or any of the outputs) So one loads the structures in and calls mopac to write the mop file. All the files are named job.mop. So one has to rename them all before mop…

An extension of the GUI based approach could be to offer to read multiple input files (.xyz, .sdf, etc.) in batches - similar to the conversion of multiple images in batches by irfanview (Windows only) or xnconvert (linux, macos, windows). The idea would be a small interface where one line would …

Naming input files

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ghutchis September 16, 2026, 3:34pm 2

The nightly builds remember settings in the input generators, yes.

I’ll take a look at the default filenames later this afternoon.