Package: aiida-zeopp
PluginAiiDAPython2.0.01.1.0aiida-zeoppAiiDA plugin forZeo++Installationpipinstallaiida-zeopp
reentryscan
verdiquicksetup# better to set up a new profileverdicalculationplugins# should now show your calclulation pluginsFeaturesAdd input structure in CIF formatCifData=DataFactory('cif')inputs['structure']=CifData(file='/path/to/file')Specify command line options using a python dictionary andNetworkParametersd={'sa':[1.82,1.82,1000],'volpo':[1.82,1.82,1000],'chan':1.2}NetworkParameters=DataFactory('zeopp.parameters')inputs['parameters']=NetworkParameters(dict=d)NetworkParametersvalidates the command line options usingvoluptuous.
Find out about supported options:NetworkParameters=DataFactory('zeopp.parameters')print(NetworkParameters.schema)Add alternative atomic radii fileSinglefileData=DataFactory('singlefile')inputs['atomic_radii']=SinglefileData(file='/path/to/file')ExamplesSeeexamplesfolder for complete examples of setting up a calculation.verdidaemonstart# make sure the daemon is runningcdexamples
verdirunexamples/example_01.py# runs test calculatioTestsaiida_zeoppcomes with a number of tests that are run at every commit.The following will discover and run all unit tests:pipinstall-e.[testing]pytestAnalyzing output$verdiprocessshow88-----------------------------------------------------------------------------------------typeNetworkCalculation
pk88uuiddeb63433-4dcd-4ca1-9165-cb97877496b3
labelaiida_zeoppexamplecalculation
descriptionConverts.cifto.cssrformat,computessurfacearea,porevolumeandchannels
ctime2018-11-1909:12:55.259776+00:00
mtime2018-11-1909:15:15.708275+00:00
computer[1]localhost
codenetwork
-----------------------------------------------------------------------------------------##### INPUTS:LinklabelPKType
---------------------------------
parameters87NetworkParameters
structure86CifData##### OUTPUTS:LinklabelPKType
-----------------------------------
remote_folder89RemoteData
retrieved90FolderData
structure_cssr91SinglefileData
output_parameters92ParameterData

$verdicalcjobres88{"ASA_A^2":3532.09,"ASA_m^2/cm^3":1932.13,"ASA_m^2/g":2197.86,"Channel_surface_area_A^2":3532.09,"Channels":{"Dimensionalities":[3],"Largest_free_spheres":[6.74621],"Largest_included_free_spheres":[13.1994],"Largest_included_spheres":[13.1994]},"Density":0.879097,"Input_chan":1.2,"Input_cssr":true,"Input_sa":[1.82,1.82,1000],"Input_structure_filename":"HKUST-1.cif","Input_volpo":[1.82,1.82,1000],"NASA_A^2":0.0,"NASA_m^2/cm^3":0.0,"NASA_m^2/g":0.0,"Number_of_channels":1,"Number_of_pockets":0,"POAV_A^3":9049.01,"POAV_Volume_fraction":0.495,"POAV_cm^3/g":0.563078,"PONAV_A^3":0.0,"PONAV_Volume_fraction":0.0,"PONAV_cm^3/g":0.0,"Pocket_surface_area_A^2":0.0,"Unitcell_volume":18280.8}$verdicalcjoboutputls88_scheduler-stderr.txt
_scheduler-stdout.txt
out.chan
out.cssr
out.sa
out.volpo

$verdicalcjoboutputcat88-pout.sa
@out.saUnitcell_volume:18280.8Density:0.879097ASA_A^2:3532.09ASA_m^2/cm^3:1932.13ASA_m^2/g:2197.86NASA_A^2:0NASA_m^2/cm^3:0NASA_m^2/g:0Number_of_channels:1Channel_surface_area_A^2:3532.09
Number_of_pockets:0Pocket_surface_area_A^2:LicenseMITContactleopold.talirz@gmail.comAcknowledgementsThis work is supported by:theMARVEL National Centre for Competency in Researchfunded by theSwiss National Science Foundation;theswissuniversities P-5 project "Materials Cloud".