atomate2.lobster.schemas

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.