optview

Generate a figure for a single gaussian output calculation including key convergence variables of an optimization.

usage: pyssianutils plot optview [-h] [--outfile [OUTFILE]] [--width WIDTH]
                                 [--height HEIGHT] [--dpi DPI] [--interactive]
                                 ifile

Positional Arguments

ifile

Gaussian Output File

Named Arguments

--outfile

Output image file

Default: screen.png

--width

figure width in inches (default 12.0)

Default: 12.0

--height

figure height in inches (default 6.0)

Default: 6.0

--dpi

Figure's Dots Per Inch (default 300.0)

Default: 300.0

--interactive

Instead of writing to a file open a window showing the figure

Default: False

Examples

The main use-case of this util is to quickly visualize the status of the convergence of a geometry optimization, simultaneously visualizing the thresholds for convergence and the various parameters used to assess convergence, including the potential energy. If instead multiple calculations want to be inspected we recommend using instead optmulti

For an interactive view (running a command that will prompt a window with the figures that allows us to zoom in at will):

$ pyssianutils plot optview Example.log --interactive

Note

As of now we have more or less patched the interactive view of the figure to not look horrible. However, for those users that aesthetics of the generated figure are important we recommend the generation of the image file and then visualizing it.