atomate2.lobster.schemasΒΆ

Module defining lobster document schemas.

Functions

read_saved_json

Read the data from *.json.gz file corresponding to query.

Classes

Antibonding

Model describing antibonding field of BondsInfo.

BandOverlapsComparisons

Model describing the Band overlaps field in the CalcQualitySummary model.

Bonding

Model describing bonding field of BondsInfo.

BondsInfo

Model describing bonds field of SiteInfo.

CalcQualitySummary

Model describing the calculation quality of lobster run.

ChargeComparisons

Model describing the charges field in the CalcQualitySummary model.

ChargeSpilling

Model describing the Charge spilling field in the CalcQualitySummary model.

CohpPlotData

Model describing the cohp_plot_data field of CondensedBondingAnalysis.

CondensedBondingAnalysis

Definition of condensed bonding analysis data from LobsterPy ICOHP.

DictBonds

Model describing final_dict_bonds field of CondensedBondingAnalysis.

DictIons

Model describing final_dict_ions field of CondensedBondingAnalysis.

DosComparisons

Model describing the DOS comparisons field in the CalcQualitySummary model.

LobsterTaskDocument

Definition of LOBSTER task document.

LobsterinModel

Definition of input settings for the LOBSTER computation.

LobsteroutModel

Definition of computational settings from the LOBSTER computation.

SiteInfo

Outer model describing sites field of Sites model.

Sites

Model describing, sites field of CondensedBondingAnalysis.

StrongestBonds

Strongest bonds extracted from ICOHPLIST/ICOOPLIST/ICOBILIST from LOBSTER.