Allow usage of filename

[schneiderfelipe]

Hi,

I tried to use {{jobfilename}} and {{filename}} within a template without success (reports an empty string). Any idea on how to do that?

cclib has them, but only on some situations I believe (an example with cclib where those attributes are actually used can be found here).

And thanks for the great tool!

[jaimergp]

Hi! Thanks for showing interest in esigen!

Latest cclib version (1.6) has more fields in the metadata attribute, which includes input_file_name.

To access data inside metadata, use key access like this:

{{ metadata['input_file_name'] }}

You will have to update cclib in your local installation. I will update the demo webserver during the day to reflect these changes.

Cheers,
Jaime.

[jaimergp]

Update:

I have performed some tests with cclib 1.6 and apparently they don't populate those fields yet (not for Gaussian, at least). In the meantime, I have added two more fields:

• {{ filename }}: Filename, with extension.
• {{ filepath }}: Full path to the file.

You will be able to use them if you update to the development version:

pip install -U https://github.com/insilichem/esigen/archive/master.zip

[schneiderfelipe]

Thanks Jaime! This ({{filepath}}) solves the issue!

[jaimergp]

You are welcome :) Glad to know it's helpful!