Index

A

addAdsorbates() (in module hzdplugins.structure.build)

adsorptionSites() (in module hzdplugins.structure.build) atomQuery() (in module hzdplugins.structure.build)

B

buildMoleculeFromSMILE() (in module hzdplugins.structure.build)

bulkFromFile() (in module hzdplugins.structure.build) bulkFromString() (in module hzdplugins.structure.build)

C

checkDistance() (in module hzdplugins.aiidaplugins.info)

checkTotalSpin() (in module hzdplugins.aiidaplugins.info)

D

deepmdInputGenerator (class in hzdplugins.deepmdplugins.submit) delAtoms() (in module hzdplugins.structure.build)

dictToPwInput() (in module hzdplugins.aiidaplugins.utilities) dpgenInputGenerator (class in hzdplugins.deepmdplugins.submit)

E

expandLayerDistance() (in module hzdplugins.structure.build)

export() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) (hzdplugins.deepmdplugins.submit.lammpsInputGenerator method)

G

getAtomicSpeciesList() (in module hzdplugins.aiidaplugins.info) getChargeAndMagneticMoments() (in module hzdplugins.aiidaplugins.info) getDos() (in module hzdplugins.aiidaplugins.info) getGCN() (in module hzdplugins.aiidaplugins.info) getLastForce() (in module hzdplugins.aiidaplugins.info) getLastScf() (in module hzdplugins.aiidaplugins.info) getMoleculeByName() (in module hzdplugins.structure.build)

getOptimizedStructure() (in module hzdplugins.aiidaplugins.info) getPdos() (in module hzdplugins.aiidaplugins.info) getStructure() (in module hzdplugins.aiidaplugins.info) getStructureAnalysis() (in module hzdplugins.aiidaplugins.info) getSubmitFile() (in module hzdplugins.aiidaplugins.utilities) getTotalForces() (in module hzdplugins.aiidaplugins.info) getValue() (in module hzdplugins.structure.build) getXMLFromPW() (in module hzdplugins.aiidaplugins.info)

H

hzd_add_adsMono() (in module hzdplugins.structure.build) hzdplugins.aiidaplugins.info module hzdplugins.aiidaplugins.inputgenerator module hzdplugins.aiidaplugins.serverio module

hzdplugins.aiidaplugins.submit module hzdplugins.aiidaplugins.utilities module hzdplugins.deepmdplugins.submit module hzdplugins.structure.build module

I

isMetal() (in module hzdplugins.aiidaplugins.info)

L

lammpsInputGenerator (class in hzdplugins.deepmdplugins.submit)

listToStr() (in module hzdplugins.aiidaplugins.utilities)

M

millerSurfaces() (in module hzdplugins.structure.build) module hzdplugins.aiidaplugins.info hzdplugins.aiidaplugins.inputgenerator hzdplugins.aiidaplugins.serverio hzdplugins.aiidaplugins.submit hzdplugins.aiidaplugins.utilities hzdplugins.deepmdplugins.submit hzdplugins.structure.build

N

nebOriginalSubmit() (in module hzdplugins.aiidaplugins.submit)

newStructure() (in module hzdplugins.structure.build)

O

output() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) (hzdplugins.deepmdplugins.submit.lammpsInputGenerator method)

outputdict() (hzdplugins.aiidaplugins.inputgenerator.PwBaseWorkChainInputGenerator method) (hzdplugins.aiidaplugins.inputgenerator.PwCalculationInputGenerator method) (hzdplugins.aiidaplugins.inputgenerator.PwRelaxWorkChainInputGenerator method)

P

phOriginalSubmit() (in module hzdplugins.aiidaplugins.submit) ppOriginalSubmit() (in module hzdplugins.aiidaplugins.submit) projwfcOriginalSubmit() (in module hzdplugins.aiidaplugins.submit)

PwBaseWorkChainInputGenerator (class in hzdplugins.aiidaplugins.inputgenerator) PwCalculationInputGenerator (class in hzdplugins.aiidaplugins.inputgenerator) pwInputToDict() (in module hzdplugins.aiidaplugins.utilities) PwRelaxWorkChainInputGenerator (class in hzdplugins.aiidaplugins.inputgenerator)

Q

qeCleanAllRemoteFolder() (in module hzdplugins.aiidaplugins.serverio) qeCleanOneRemoteFolder() (in module hzdplugins.aiidaplugins.serverio)

qePwContinueSubmit() (in module hzdplugins.aiidaplugins.submit) qePwOriginalSubmit() (in module hzdplugins.aiidaplugins.submit) qeRetriveAllFiles() (in module hzdplugins.aiidaplugins.serverio)

S

setCmdOnRemoteComputer() (in module hzdplugins.aiidaplugins.serverio) setDescriptor_se_a() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) setFittingNet() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) setFixedCoords() (in module hzdplugins.structure.build)

setLearningRate() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) setLoss() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) setModel() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method) setSpinStructure() (in module hzdplugins.structure.build) setTraining() (hzdplugins.deepmdplugins.submit.deepmdInputGenerator method)

V

viewStructure() (in module hzdplugins.aiidaplugins.info)

visualizeSlab() (in module hzdplugins.structure.build)