theavey / qm-calc-scripts Goto Github PK

In aml, when pretty much any error is caught, the follow-up job should probably be cancelled.

For example, if openbabel fails to convert the output to the optimized geometry XYZ file, the following job will not be able to run successfully.

The new number parsing in copying back output files in aml is not right. Because I am now working around ignoring "failed" in the name, the sort isn't correct because it sorts by length. That might not be clear, but here is an example.

If I have out-1.out, out-2.out, and failed-1.out, it should copy the next (non-failed) back as out-3.out, but failed-1.out will be the last file based on the sort, so it will try to copy is back as out-2.out, which then raises a FileExistsError.

There are some dependencies and such that may not be entirely trivial, so it would be good to setup installation for this using setuptools.

Most particularly, the thtools dependency might be difficult without some searching (unless you're me and already have it installed).

Especially with the footer argument, actually adding a footer would need to be preceded and followed by a newline, which shouldn't be necessary.

Further, the documentation on this should be updated to clarify this. Again further, might be good to check for proceeding newlines in the footer argument because two newlines might be an issue for Gaussian. While updating the documentation, it might be good to make it clear that it can also be used for input modredundant or addgic, which are likely more generally common that calculating RESP charges.