16.1.1.9. pysisyphus.io package
16.1.1.9.1. Submodules
16.1.1.9.2. pysisyphus.io.cjson module
16.1.1.9.3. pysisyphus.io.crd module
16.1.1.9.4. pysisyphus.io.hdf5 module
- pysisyphus.io.hdf5.get_h5_group(fn, group_name, data_model=None, reset=False)[source]
Return (and create if neccesary) group with given name and data model.
16.1.1.9.5. pysisyphus.io.hessian module
16.1.1.9.6. pysisyphus.io.mol2 module
16.1.1.9.7. pysisyphus.io.molden module
16.1.1.9.8. pysisyphus.io.pdb module
16.1.1.9.9. pysisyphus.io.pubchem module
16.1.1.9.10. pysisyphus.io.sdf module
16.1.1.9.11. pysisyphus.io.xyz module
16.1.1.9.12. pysisyphus.io.zmat module
- class pysisyphus.io.zmat.ZLine(atom, rind, r, aind, a, dind, d)
Bases:
tuple
- a
Alias for field number 4
- aind
Alias for field number 3
- atom
Alias for field number 0
- d
Alias for field number 6
- dind
Alias for field number 5
- r
Alias for field number 2
- rind
Alias for field number 1
- pysisyphus.io.zmat.geom_from_zmat(zmat, atoms=None, coords3d=None, geom=None, start_at=None, drop_dummy=True, **geom_kwargs)[source]
Adapted from https://github.com/robashaw/geomConvert by Robert Shaw.
16.1.1.9.13. Module contents
- pysisyphus.io.geom_from_zmat(zmat, atoms=None, coords3d=None, geom=None, start_at=None, drop_dummy=True, **geom_kwargs)[source]
Adapted from https://github.com/robashaw/geomConvert by Robert Shaw.