Best Practices#

Best Practices for pychum#

TOML Configuration#

Use clear, consistent TOML structure:

[orca]
method = "B3LYP"
basis = "def2-SVP"

[geometry]
coordinates = "input.xyz"
charge = 0
multiplicity = 1

Template Design#

Keep Jinja2 templates simple:

!{{ method }} {{ basis }}
{{ block_content }}
*xyzfile {{ charge }} {{ multiplicity }} {{ coordinates }}

Testing#

Test with minimal examples:

def test_orca_renderer():
    config = {"method": "B3LYP", "basis": "def2-SVP"}
    renderer = ORCARenderer(config)
    assert "B3LYP" in renderer.render()

See Also#