This module contains entry related tools. Essentially, entries are containers for calculated information, which is used in many analyses.
This module implements Compatibility corrections for mixing runs of different functionals.
This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. This is a base class from which other specific compatibility schemes are implemented.
For compatibility to be checked, the entry supplied have two additional restrictions in terms of its parameters key:
It should be noted that ComputedEntries assimilated using the pymatgen.apps.borg package and obtained via the MaterialsProject REST interface using the pymatgen.matproj.rest package will automatically have these fields populated.
Process a sequence of entries with the chosen Compatibility scheme.
Process a single entry with the chosen Compatibility scheme.
Check if a particular composition requies U parameters to be set.
This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Note that this should only be used for VASP calculations using the MIT parameters (see pymatgen.io.vaspio_set MITVaspInputSet). Using this compatibility scheme on runs with different parameters is not valid.
This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Note that this should only be used for VASP calculations using the MaterialsProject parameters (see pymatgen.io.vaspio_set.MPVaspInputSet). Using this compatibility scheme on runs with different parameters is not valid.
This module implements equivalents of the basic ComputedEntry objects, which is the basic entity that can be used to perform many analyses. ComputedEntries contain calculated information, typically from VASP or other electronic structure codes. For example, ComputedEntries can be used as inputs for phase diagram analysis.
An lightweight ComputedEntry object containing key computed data for many purposes. Extends a PDEntry so that it can be used for phase diagram generation. The difference between a ComputedEntry and a standard PDEntry is that it includes additional parameters like a correction and run_parameters.
Returns the corrected energy of the entry.
Returns the uncorrected energy of the entry.
A heavier version of ComputedEntry which contains a structure as well. The structure is needed for some analyses.
This module implements functions to perform various useful operations on entries, such as grouping entries by structure.
Given a sequence of ComputedStructureEntries, use structure fitter to group them by structural similarity.
This module defines Entry classes for containing experimental data.
An lightweight ExpEntry object containing experimental data for a composition for many purposes. Extends a PDEntry so that it can be used for phase diagram generation and reaction calculation.
Current version works only with solid phases and at 298K. Further extensions for temperature dependence are planned.
This module implements abstract base classes for post-processing entries. Any class which modifies entries should inherit these classes.
List of compound formulas that are corrected.
Process a sequence of entries.
Process a single entry.