rgpycrumbs.eon¶
eOn tools: CLI scripts and library plot entry points.
from rgpycrumbs.eon import plot, plot_neb, plot_min, plot_saddle
plot(neb, plot_type="profile", output_file="1D.png") # after neb.compute()
plot(frames, kind="neb", plot_type="profile", output_file="1D.png")
plot_neb(plot_type="profile", con_file="neb.con", output_file="1D.png")
plot_min(job_dir="minimization_run", plot_type="landscape", output="min.png")
plot_saddle(job_dir="saddle_run", plot_type="profile", output="sad.png")
CLI: rgpycrumbs eon plt-{neb,min,saddle} (same pipelines).
Submodules¶
- rgpycrumbs.eon._mlflow
- rgpycrumbs.eon._render_cli
- rgpycrumbs.eon._single_ended_cli
- rgpycrumbs.eon._single_ended_plot
- rgpycrumbs.eon.con_splitter
- rgpycrumbs.eon.gen_dimer
- rgpycrumbs.eon.generate_nwchem_input
- rgpycrumbs.eon.helpers
- rgpycrumbs.eon.plot_config
- rgpycrumbs.eon.plot_dispatch
- rgpycrumbs.eon.plt_kmc
- rgpycrumbs.eon.plt_min
- rgpycrumbs.eon.plt_neb
- rgpycrumbs.eon.plt_neb_stitch
- rgpycrumbs.eon.plt_saddle
- rgpycrumbs.eon.ptmdisp
- rgpycrumbs.eon.seed_dimers
- rgpycrumbs.eon.to_mlflow
Attributes¶
Functions¶
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