pymatgen.analysis.cost module

This module is used to estimate the cost of various compounds. Costs are taken from the a CostDB instance, for example a CSV file via CostDBCSV. For compounds with no cost listed, a Phase Diagram style convex hull optimization is performed to determine a set of compositions that can be mixed to give the desired compound with lowest total cost.

class CostAnalyzer(costdb)

Bases: object

Given a CostDB, figures out the minimum cost solutions via convex hull

Parameters

() (costdb) – Cost database.

get_cost_per_kg(comp)

Get best estimate of minimum cost/kg based on known data

Parameters

comp – Composition as a pymatgen.core.structure.Composition

Returns

float of cost/kg

get_cost_per_mol(comp)

Get best estimate of minimum cost/mol based on known data

Parameters

comp – Composition as a pymatgen.core.structure.Composition

Returns

float of cost/mol

get_lowest_decomposition(composition)

Get the decomposition leading to lowest cost

Parameters

composition – Composition as a pymatgen.core.structure.Composition

Returns

amount}

Return type

Decomposition as a dict of {Entry

class CostDB

Bases: object

Abstract class for representing a Cost database. Can be extended, e.g. for file-based or REST-based databases

abstract get_entries(chemsys)

For a given chemical system, return an array of CostEntries

Parameters

chemsys – array of Elements defining the chemical system.

Returns

array of CostEntries

class CostDBCSV(filename)

Bases: pymatgen.analysis.cost.CostDB

Read a CSV file to get costs Format is formula,cost_per_kg,name,BibTeX

Parameters

filename (str) – Filename of cost database.

get_entries(chemsys)

For a given chemical system, return an array of CostEntries

Parameters

chemsys – array of Elements defining the chemical system.

Returns

array of CostEntries

class CostEntry(composition, cost, name, reference)

Bases: pymatgen.analysis.phase_diagram.PDEntry

Extends PDEntry to include a BibTeX reference and include language about cost

Parameters

• composition – Composition as a pymatgen.core.structure.Composition

• cost – Cost (per mol, NOT per kg) of the full Composition

• name – Optional parameter to name the entry. Defaults to the reduced chemical formula as in PDEntry.

• reference – Reference data as BiBTeX string