16.1.1.18. pysisyphus.wrapper package

16.1.1.18.1. Submodules

16.1.1.18.2. pysisyphus.wrapper.jmol module

pysisyphus.wrapper.jmol.call_jmol(spt_str, show=False)[source]
pysisyphus.wrapper.jmol.render_cdd_cube(cdd_cube, isoval=0.002, orient='')[source]
pysisyphus.wrapper.jmol.render_geom_and_charges(geom, point_charges)[source]

16.1.1.18.3. pysisyphus.wrapper.mwfn module

pysisyphus.wrapper.mwfn.call_mwfn(inp_fn, stdin, cwd=None)[source]
pysisyphus.wrapper.mwfn.get_mwfn_exc_str(energies, ci_coeffs, dexc_ci_coeffs=None, thresh=0.001)[source]
pysisyphus.wrapper.mwfn.log(msg)[source]
pysisyphus.wrapper.mwfn.make_cdd(inp_fn, state, log_fn, cwd=None, keep=False, quality=2, prefix='S')[source]

Create CDD cube in cwd.

Parameters

  • inp_fn (str) -- Filename of a .molden/.fchk file.

  • state (int) -- CDD cubes will be generated up to this state.

  • log_fn (str) -- Filename of the .log file.

  • cwd (str or Path, optional) -- If a different cwd should be used.

  • keep (bool) -- Wether to keep electron.cub and hole.cub, default is False.

  • quality (int) -- Quality of the cube. (1=low, 2=medium, 3=high).

pysisyphus.wrapper.mwfn.wrap_stdin(stdin)[source]

16.1.1.18.4. pysisyphus.wrapper.packmol module

pysisyphus.wrapper.packmol.call_packmol(inp)[source]
pysisyphus.wrapper.packmol.make_input(output_fn, solvent_fn, solvent_num, sphere_radius, solute_fn=None, solute_num=None, tolerance=2.0)[source]

16.1.1.18.5. Module contents