Index

A

acknowledge addAtom() (westpy.geometry.Geometry method) addAtomsFromOnlineXYZ() (westpy.geometry.Geometry method) addAtomsFromXYZFile() (westpy.geometry.Geometry method)

addDataPoint() (westpy.electronicStructure.ElectronicStructure method) addFracCoordAtom() (westpy.geometry.Geometry method) addKey() (westpy.electronicStructure.ElectronicStructure method) addSpecies() (westpy.geometry.Geometry method) Atom (class in westpy.atom)

B

Bohr (westpy.geometry.Geometry attribute)

bool2str() (in module westpy.utils)

C

checkKeys() (westpy.dataContainer.DataContainer method)

convertYaml2Json() (in module westpy.utils) cry_coord (westpy.atom.Atom property)

D

DataContainer (class in westpy.dataContainer) download() (in module westpy.utils)

downloadPseudopotentials() (westpy.geometry.Geometry method) (westpy.groundState.GroundState method)

E

ElectronicStructure (class in westpy.electronicStructure)

extractFileNamefromUrl() (in module westpy.utils)

G

gaussian() (in module westpy.utils) generateInputPW() (westpy.groundState.GroundState method) generateInputQbox() (westpy.groundState.GroundState method) Geometry (class in westpy.geometry)

getNumberOfAtoms() (westpy.geometry.Geometry method) getNumberOfElectrons() (westpy.geometry.Geometry method) getNumberOfSpecies() (westpy.geometry.Geometry method) getToken() (westpy.session.Session method) GroundState (class in westpy.groundState)

I

installation

isValid() (westpy.geometry.Geometry method)

L

listLinesWithKeyfromOnlineText() (in module westpy.utils)

listValuesWithKeyFromOnlineXML() (in module westpy.utils)

M

manual module westpy.atom westpy.dataContainer westpy.electronicStructure westpy.geometry westpy.groundState westpy.session westpy.units westpy.utils

O

overview

P

plotDOS() (westpy.electronicStructure.ElectronicStructure method)

plotLDOS() (westpy.electronicStructure.ElectronicStructure method)

R

read_cube() (in module westpy.utils) read_imcube() (in module westpy.utils) readJsonFile() (in module westpy.utils)

removeKey() (westpy.dataContainer.DataContainer method) (westpy.electronicStructure.ElectronicStructure method) removePoint() (westpy.dataContainer.DataContainer method) run() (westpy.session.Session method)

S

Session (class in westpy.session) set_units() (in module westpy.units) setCell() (westpy.geometry.Geometry method) setCollinearSpin() (westpy.groundState.GroundState method) setIsolated() (westpy.groundState.GroundState method) setKmesh() (westpy.groundState.GroundState method)

setNempty() (westpy.groundState.GroundState method) setNonCollinearSpin() (westpy.groundState.GroundState method) showKeys() (westpy.electronicStructure.ElectronicStructure method) showPoints() (westpy.dataContainer.DataContainer method) status() (westpy.session.Session method) stop() (westpy.session.Session method)

T

tutorial

U

Units (class in westpy.units) updateSpecies() (westpy.groundState.GroundState method)

upsertKey() (westpy.dataContainer.DataContainer method) upsertPoint() (westpy.dataContainer.DataContainer method)

V

view() (westpy.geometry.Geometry method)

W

westpy.atom module westpy.dataContainer module westpy.electronicStructure module westpy.geometry module westpy.groundState module

westpy.session module westpy.units module westpy.utils module wfreq2df() (in module westpy.utils) write_cube() (in module westpy.utils) write_imcube() (in module westpy.utils) writeJsonFile() (in module westpy.utils)