pele.storage.Minimum#

class pele.storage.Minimum(energy, coords)[source]#

The Minimum class represents a minimum in the database.

Parameters:

Attributes:

energy: the energy of the minimum
coords: the coordinates of the minimum. This is stored as a pickled numpy array which SQL interprets as a BLOB.
fvib: the log product of the squared normal mode frequencies. This is used in the free energy calcualations
pgorder: point group order
invalid: a flag that can be used to indicate a problem with the minimum. E.g. if the Hessian has more zero eigenvalues than expected.
user_data: Space to store anything that the user wants. This is stored in SQL as a BLOB, so you can put anything here you want as long as it’s serializable. Usually a dictionary works best.

See also

Notes

To avoid any double entries of minima and be able to compare them, only use Database.addMinimum() to create a minimum object.

Methods

return the sql id of the object

Attributes

`coords`	coordinates of the minimum
`energy`
`fvib`	log product of the squared normal mode frequencies
`invalid`	flag indicating if the minimum is invalid
`metadata`
`pgorder`	point group order
`registry`
`user_data`	this can be used to store information about the minimum