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166,174,191],_valueerror:39,_values_grammar:12,a2s_visualise_in_struct:[211,218,220,226],a_potential_fil:226,abbrevi:[0,222,224],abc:[134,197,199],abcdefghijklmnopqrstuvwxyzabcdefghijklmnopqrstuvwxyz0123456789_:[12,186],abil:[39,54],abl:[5,11,199,210],about:[115,197,215,222],abov:[215,225,226],absenc:39,acceler:89,accep:226,accept:[57,226],acces:7,access:[15,39,54,85,121,124,126,127,141,185,187,199,210],accor:193,accord:[6,7,8,9,10,97,116,150,154,158,162,166,170,174,189,190,191,193,199,208,215,225,226],accordingli:[189,191,225,226],acess:226,action:24,activ:[0,221,223],actual:[199,225,226],ad:[7,91,120,184,199,225],adapt:[154,162,170,190],add:[0,7,17,23,24,39,54,84,201,221,223,226],add_excluded_names_condit:220,add_to_signatur:220,addconditionex:220,addit:[9,193,199,210],addparseactionex:220,adsi:109,advanc:[199,226],after:[0,7,13,15,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,117,124,143,154,162,170,189,190,221,223,226],after_convert:[35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143],again:[116,225],aim:226,alia:[14,15,37,39,40,45,51,58,119,120,125,130,133,151,152,155,156,158,159,160,163,164,166,167,168,171,172,174,175,176,183,184,186],all:[0,4,7,13,15,39,44,47,48,95,124,134,142,148,193,198,199,210,221,223,226],all_member_nam:12,alloi:201,allow:[0,26,43,118,182,184,222,224,225,226],allow_temporari:199,allowed_valu:54,alreadi:[0,25,210,221,223,226],also:[115,196,225,226],alter:[39,55,199,226],altern:[0,7,12,13,14,15,16,67,120,121,124,125,126,127,141,185,186,187,221,223],alternative_nam:[12,13,14,15,16,120,121,124,125,126,127,141,167,185,186,187],alternativelli:[15,121,124,126,127,141,185,187],although:123,alwai:[199,210],ambigu:199,among:210,an:[0,7,9,11,12,13,15,18,24,26,29,30,32,33,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,73,80,91,116,121,124,126,127,140,141,143,183,185,186,187,193,196,199,203,207,208,209,210,221,222,223,224,225,226],an_input_fil:226,anaconda:[0,221,223],analyz:226,ancestor:225,ani:[6,7,13,17,18,36,37,38,39,40,41,43,44,45,47,48,49,50,51,53,56,57,58,97,139,143,199,225,226],anoth:[12,13,14,16,120,125,150,154,162,170,180,186,190],anyth:[36,95,136,199,225],anywai:7,appear:[12,14,16,34,44,187],append:[37,116,117,199],appli:[35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,73,75,143],appreci:226,approach:123,appropri:[62,76,199],apt:[0,221,223],ar:[0,5,7,9,10,11,12,13,14,15,16,26,39,43,53,73,74,97,115,116,120,123,124,125,134,139,140,141,177,180,184,186,188,189,193,198,199,201,204,210,221,223,225,226],arg:[12,52,83,84,116,124,126,127,130,133,136,154,162,170,178,179,183,184,185,190,199,210],argument:[7,12,18,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,84,85,87,92,116,134,143,199,210,226],around:225,arp:[101,220,226],arrai:[7,34,39,55,57,80,89,97,134,183,189,210,220,225,226],array_nam:[183,189],articl:197,as_dict:[7,92,201],as_list:35,ase2sprkkr:[2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,223,224,225],ase:[0,197,199,209,210,221,223,226],asearraysect:[183,188,220],asearraysectiondefinit:[182,220],assert:80,assertasyncequ:80,assertasyncrais:80,assign:[97,134],associ:[199,226],assum:226,asyn:95,async:[12,39,94,95,130,133],asyncio:[12,93,94,225],asynciofileread:[93,220],atom:[0,137,140,150,154,162,166,170,180,183,189,190,191,193,195,196,199,200,201,203,207,208,209,210,212,215,222,224,225],atomdata:[211,220],atomic_numb:[196,210],atomic_typ:[174,196,201,220],atomictyp:[174,195,201,208,220],atoms_conf_typ:133,attempt:196,attribut:[0,4,6,7,8,9,10,12,13,14,15,16,21,22,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,80,83,91,92,100,102,104,106,108,116,119,120,121,124,125,126,127,131,133,134,137,140,141,142,143,145,150,151,154,155,158,159,162,163,166,167,170,171,174,175,178,179,180,183,184,185,186,187,189,190,191,193,196,198,199,201,208,210,221,223,226],autodetect:[116,199],automat:[37,210,225,226],auxiliari:12,avail:[88,97,210,226],avoid:226,ax:134,b:[80,94],base:[3,4,7,9,12,13,14,37,38,39,57,137,178,204,222],base_configur:[4,5,6,7,8,9,10,90,91,92,115,116,139,140,149,150,153,154,157,158,161,162,165,166,169,170,173,174,188,189,190,191,192,193,220],baseconfigur:[3,5,6,7,8,9,10,11,90,91,92,115,116,139,140,149,150,153,154,157,158,161,162,165,166,169,170,173,174,188,189,190,191,192,193,220],basecontainerdefinit:[10,11,14,16,118,119,120,123,125,149,151,153,155,157,159,161,163,165,167,169,171,173,175,182,183,184,186,220,225],basedefinit:[4,8,11,12,14,15,16,118,119,120,121,123,124,125,126,127,139,141,149,151,153,155,157,159,161,163,165,167,169,171,173,175,182,183,184,185,186,187,220],baseiodata:[177,179,180,220],basemix:[34,48,49,220],baseprocessoutputread:[93,119,129,130,132,133,135,136,220],baserealwithunit:[34,43,52,220],basesect:[5,8,10,149,150,153,154,157,158,161,162,165,166,169,170,173,174,188,189,190,191,220],basesectiondefinit:[11,118,120,123,125,149,151,153,155,157,159,161,163,165,167,169,171,173,175,182,183,184,220],basestr:[34,47,50,56,220],basetyp:[15,34,35,36,37,38,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,75,121,124,126,127,139,141,143,185,187,220,225],basevaluedefinit:[11,39,53,118,121,123,124,126,127,139,141,182,185,187,220,225],bash:226,basic:226,batch:226,becom:73,been:[154,162,170,190,199,226],befor:[35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143,150,154,162,163,170,184,190,226],begin:199,behavior:[0,13,14,15,124,221,223],behind:226,being:193,bellow:226,belong:208,below:[0,221,223],better:[16,80],between:225,bewar:199,binari:116,bind:167,bit:210,bleed:[0,221,223],bool:[6,7,9,12,15,34,36,37,38,39,41,43,44,45,47,48,49,50,51,53,56,58,59,61,67,76,97,116,117,119,121,124,126,127,141,143,183,184,185,187,193,199,210,220],bool_:67,both:[3,11,34,225,226],br:226,branch:[0,221,223],buffers:94,bug:222,build:226,built:[0,221,223,225],bulk:[215,222],bundl:222,c:[0,7,198,199,221,223,226],cach:[37,87,180,181],calcualtor:199,calcul:[0,1,116,130,131,133,134,136,137,194,198,199,210,220,222,224,225],call:[0,57,116,150,154,162,170,190,193,199,210,221,223,225,226],callabl:[8,36,37,38,39,40,41,43,44,45,47,48,49,50,51,53,56,58,143,199],can:[0,9,12,13,14,15,16,34,36,37,39,42,43,44,46,48,54,57,73,75,76,85,91,95,97,116,120,121,124,125,126,127,134,136,139,141,154,162,163,170,184,185,186,187,189,190,193,196,199,200,201,210,211,221,223,225,226],can_be_ommit:[39,44,48],cancel:210,cancel_sites_symmetri:210,cannon:[35,39,46,54,57],cannot:[57,154,162,170,190],canon:[66,67,74],capabl:[9,225,226],care:[87,115],carri:39,catid:197,cell:[154,199,210,226],cf4:226,chanc:[39,55],chang:[13,15,124,199,210,225,226],charact:[7,12],charg:[134,199,226],check:[0,7,23,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143,201,221,223,226],checkout:[0,221,223],chemic:[196,201,226],child:[7,12,14,84,125,184,186],child_class:[119,120,125,184,186],choos:226,cl:[85,226],class_properti:[82,220],classmethod:[8,12,14,16,36,91,116,119,186,193,196],clean:[0,12,221,223],clear:[7,9,92,193],clear_first:[9,193],clone:[0,221,223,226],close:94,cls_properti:85,cluster:[199,226],cmd:95,code:[81,222,226],collect:[74,82,83,96,97,134],column:[57,134],com:[0,221,223,226],com_cont:197,combin:199,command:116,comment:16,common:[3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,115,116,118,119,120,121,123,124,125,126,127,129,130,132,133,135,136,139,140,141,143,149,150,151,153,154,155,157,158,159,161,162,163,165,166,167,169,170,171,173,174,175,182,183,184,185,186,187,188,189,190,191,192,193,220,222,226],commonli:[16,39,53],comparison:80,compatibil:92,compil:[88,116,142,226],complet:[9,193,226],comput:[87,134,194,201,204,210,222],compute_sites_symmetri:[210,226],compute_spacegroup_for_atomic_numb:210,conain:7,conc:57,concur:93,conda:[222,226],condit:[17,23,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143],conf:[15,121,124,126,127,141,185,187],confdefinit:[11,118,119,182,186,220],configur:[3,4,5,6,7,9,10,11,12,13,14,15,16,34,39,44,48,90,91,115,116,120,121,124,125,126,127,141,185,186,187,193,222],configuraion:[39,44,48],configuration_contain:[4,6,7,8,9,10,14,92,115,116,149,150,153,154,157,158,161,162,165,166,169,170,173,174,188,189,190,191,192,193,220,225],configuration_definit:[4,8,10,12,13,14,15,16,17,18,118,119,120,121,123,124,125,126,127,139,141,149,151,153,155,157,159,161,163,165,167,169,171,173,175,182,183,184,185,186,187,220,225],configurationcontain:[4,5,6,8,9,10,92,115,116,149,150,153,154,157,158,161,162,165,166,169,170,173,174,188,189,190,191,192,193,220,225],configurt:99,conflict:226,confus:39,consid:210,consider_old:210,consist:226,constant:[150,154,162,170,190,225],construct:136,constructor:[4,6,7,8,9,10,12,13,14,15,16,22,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,80,83,85,91,92,94,95,97,116,119,120,121,124,125,126,127,130,131,133,134,136,137,140,141,142,143,150,151,154,155,158,159,162,163,166,167,170,171,174,175,178,179,180,183,184,185,186,187,189,190,191,193,196,198,199,201,203,204,206,208,210,212,213,226],contain:[0,3,4,5,6,7,8,9,10,12,13,15,16,20,34,91,92,115,116,118,119,121,122,123,124,126,127,134,135,140,141,147,150,151,154,155,158,159,162,163,166,167,170,171,174,175,180,182,183,184,185,187,189,190,191,193,197,199,209,211,215,221,223,225,226],content:[6,7,10,13,16,117,139,140,141,142,225,226],contribut:222,control:[4,113],contructor:199,converg:[134,225,226],convers:43,convert:[20,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,75,85,143,199,210],copi:[12,15,39,75,86,196,199,201,203,206,208],copy_list:220,copy_with_potenti:199,core:196,corr:80,correct:[0,13,221,223,226],correspond:[208,225],could:[7,16,195,196],counter:[198,199,226],cours:226,coverg:134,creat:[4,6,7,8,9,10,12,13,15,16,18,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,73,80,109,113,116,121,124,126,127,141,143,150,154,158,162,166,170,174,180,181,185,187,189,190,191,193,199,208,210,212,215,225,226],create_input_paramet:116,create_object:[12,13],create_subdir:199,criterion:97,cup:197,current:[0,95,136,199,221,223,225,226],custom:[7,8,12,14,48,49,125,139,141,142,143,184,225,226],custom_class:[119,120,125,184,186],custom_member_grammar:12,custom_name_charact:[12,186],custom_potential_sect:[140,141,142,143,186,220],custom_sect:16,custom_valu:14,custom_value_grammar:[119,186],custom_value_nam:[14,16],customopt:[90,139,140,220],custompotentialsect:[139,186,220],custompotentialsectiondefinit:[139,220],customsect:[5,142,143,220],customsectiontoken:[139,220],cycl:226,d:[41,198,226],data:[6,9,12,13,57,123,134,158,166,174,179,183,189,191,192,193,194,210,212,215,225],date:[34,199,220,226],datetim:198,dct:201,dd:41,de:197,deafault:39,debian:[0,221,223],decor:[85,87],def:[16,84,85],default_format:62,default_mpi_runn:116,default_paramet:116,default_valu:[15,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,121,124,126,127,141,143,185,187],default_white_char:22,defaultoutputread:129,defaultresult:[129,130],defin:[4,10,12,13,52,84,92,116,145,197,207,222,225],definit:[4,6,7,8,9,10,11,12,13,14,16,39,91,92,98,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,116,118,123,140,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,182,183,185,186,189,190,191,193,199,202,203,208,220,225,226],definition_typ:8,definitionfil:34,defkeyword:220,delim:25,delimit:[4,12,13,14,16,25,35,55,119,120,125,141,184,186],delimited_custom_value_grammar:[12,14],delimitedlist:220,delimiter_pattern:143,delimiter_str:[35,55],demand:180,denot:[12,13,14,15,16,120,121,124,125,126,127,141,185,186,187,210,226],densiti:134,depend:116,depends_on:[163,183,184],deriv:16,descend:[4,7,13,15,36,75,95,124,136,191,225],descendatn:39,descendatnt:75,describ:[0,13,116,119,120,121,125,184,186,194,210,221,223,225,226],descript:[1,2,3,5,11,12,13,14,15,16,19,21,34,79,82,90,93,96,98,99,100,102,104,106,108,115,118,120,121,122,123,125,128,129,132,135,138,139,141,144,145,147,149,153,157,161,165,169,173,177,182,186,188,192,194,195,197,200,202,205,207,209,211,216,217,219],desir:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143,201],desrib:11,detect:226,determin:[4,13,75,116,119,196,199,201,208,210,225,226],develop:[0,134,199,221,222,223],dict:[7,62,75,97,134,179,199,208,210],dictionari:[4,7,12,16,18,199,225],differ:[154,162,163,170,184,190,197,199,208,225,226],dipol:199,direct:[12,13,14,16,120,125,186,189],directli:[85,226],directori:[0,95,116,199,221,223],dist:[0,221,223],distinct:97,distribut:[0,221,223],divid:[188,225],dk:199,do_not_check_requir:[7,92],do_not_output_valu:[39,44,48],do_not_skip_whitespaces_before_nam:[13,120],doaction:142,doc:[0,206,217,221,223,225],docstr:[0,221,223],doctest:[66,77,97],document:[151,155,159,163,167,171,175,183,184,189,199,224,226],doe:[80,210,225,226],don:199,done:[196,225,226],dot:[4,199,226],dotal:142,download:[0,221,223],dto:199,dtu:199,dtype:57,dummi:[92,199,225],duplic:226,duplicit:18,dure:[39,134,154,162,163,170,177,178,179,180,184,190,191,201,226],dx:203,e:[0,4,6,7,9,10,11,20,39,44,48,53,54,55,57,66,75,116,134,139,142,143,150,151,154,155,159,162,163,167,170,171,175,184,189,190,191,193,196,198,199,201,208,210,221,223,225,226],each:[34,86,134,210,225,226],earlier:[0,221,223,226],easier:199,edg:[0,221,223],effect:210,either:[0,5,7,12,13,14,39,50,116,154,162,170,190,196,199,221,223,225,226],electron:[0,1,196,210,222,224],element:[17,21,39,75,196],els:81,emploi:[93,199,225],empti:[44,226],en:[197,225],encourag:226,end:[26,47,143],end_of_fil:220,energi:[4,34,48,49,134,199,220,226],enhanc:209,enrich:[39,54],enter:[35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143],environ:[0,117,199,221,222,223,224,226],environment:[199,226],eof:26,eq:97,equal:[80,201,208,210],equival:[96,97,208,210],eras:7,err:134,error:[9,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,95,131,134,136,137,143,193,210,222,225],error_messag:39,etc:[4,10,13,134,150,154,162,170,190,191,198,199,225],etot:134,ev:43,even:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143],exact:225,exampl:[84,85,199,226],except:[7,9,18,23,24,39,193,199],except_from:201,execut:[80,115,116,117,119,137,199,225,226],executable_param:116,executable_postfix:[116,199],executable_postifx:199,exist:[7,189,199,208,226],expect:[13,15,74,124],experienc:226,explain:[35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,143],explan:116,explicitli:199,exponentialmesh:[158,202,208,220],expr:[13,16,25,31],express:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143],extend:210,extra:210,f:[15,39,40,84,143,226],fact:[94,140],factor:43,factori:[8,91],fail:[23,24,226],fals:[4,6,7,12,13,14,15,16,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,73,75,92,95,97,116,117,120,121,124,125,126,127,141,143,185,186,187,199,210,226],fce:[87,88,181],fe:196,featur:226,featureless:57,feel:[0,221,223,226],fetch:[0,221,223],few:[1,14,21,56,199,225],file:[4,5,6,7,9,11,12,13,14,15,16,26,32,33,39,44,48,49,53,59,60,61,64,65,68,69,71,91,92,94,95,98,108,109,110,111,112,113,114,115,116,118,119,120,121,122,123,124,125,126,127,134,135,140,141,146,150,151,154,155,159,162,163,167,170,171,175,177,179,180,182,184,185,186,187,188,190,192,193,199,209,211,212,215,217,222],filema:199,filenam:[94,116,134,193,198,199,215,226],filenametempl:[197,199],find:[7,9,97],first:[0,7,9,12,42,89,97,193,199,203,221,223,225,226],first_item:83,firstli:210,fix:[12,15,16,22,121,124,125,126,127,141,184,185,186,187],fixed_valu:[15,121,124,126,127,141,185,187],flag:[34,39,48,73,220],float64:67,floatjm:220,fnumber:51,follow:[0,84,197,199,221,223,225,226],forc:[12,199],force_ord:[12,14,120,125,184,186],fork:[0,221,223],form:[7,35,39,41,46,54,57,62,126,127,192,193,225,226],format:[9,12,13,16,20,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,73,75,91,92,118,119,120,121,125,140,143,144,145,146,182,184,186,193,220,225,226],format_al:[54,57,73,75],format_for_the_typ:62,format_for_typ:[75,220],formated_nam:15,fortran:20,fortran_format:220,found:[116,201],fraction:208,free:[0,221,223,226],free_head:57,from:[7,8,9,12,14,15,16,18,35,39,42,46,54,57,73,75,77,81,85,91,116,118,119,121,123,124,126,127,134,141,148,154,162,166,170,181,182,185,187,189,190,191,193,196,199,212,215,222,225,226],from_atom:[193,226],from_dict:16,from_fil:[116,193,226],from_text:212,from_tupl:191,from_valu:97,full:[1,2,3,5,11,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,33,34,42,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,81,82,84,86,87,88,89,90,93,96,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,117,118,122,123,128,129,132,135,138,139,144,145,146,147,148,149,153,157,161,165,169,173,177,181,182,188,192,194,195,197,200,202,205,207,209,211,214,215,216,217,218,219],fulli:210,func:84,functool:87,further:[134,180,199,222,226],futur:178,fysik:199,g:[0,4,9,11,39,44,48,53,54,55,57,75,116,134,150,154,162,170,189,190,191,193,196,198,199,201,210,221,223,225,226],gener:[0,13,16,150,154,162,170,188,190,199,210,221,222,223,225],generate_grammar:220,geometri:[154,210],get:[7,92,148,189,199,226],get_path:92,get_spacegroup:210,get_symbol:212,get_typ:36,get_valu:15,getpropertiesmixin:[197,199],git:[222,226],github:[0,221,222,223,224,226],given:[7,8,9,12,15,17,20,23,24,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,66,75,76,91,92,116,117,121,124,126,127,134,141,143,163,181,184,185,187,189,190,196,199,201,204,208,210,215,225,226],global:151,global_system_paramet:[150,151,152,226],globalsystemparamet:[149,151],globalsystemparameterdefinit:[149,152],grammar:[12,13,14,16,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,50,51,54,55,56,57,58,59,61,63,64,65,68,69,70,71,72,73,74,75,77,78,123,141,142,143,186,220,225],grammar_cach:37,grammar_nam:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143],grammar_of_delimit:[119,120,121,125,126,127,143,184,185,186],grammar_typ:[35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,91,139,143,220,225],group:7,gue:77,guess:[73,75,196],ha:[4,6,12,13,14,15,16,57,62,73,84,116,120,121,124,125,126,127,134,139,141,154,162,170,185,186,187,190,191,199,210,225,226],hack:210,hand:39,handl:[7,27,199,211],has_any_valu:[6,189],has_hidden_memb:[12,14,120,125],has_valu:[13,39,53],have:[0,15,20,37,39,53,54,80,84,118,121,124,125,126,127,141,182,185,187,199,210,221,223,226],header:[57,187],height:215,help:[12,13,14,15,16,120,121,125,141,186,226],helper:[211,212],here:[145,179],hidden:[7,12,13,14,15,16,120,121,124,125,126,127,141,185,186,187],hierarchi:[3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,79,80,82,83,85,90,91,92,93,94,95,96,97,115,116,118,119,120,121,123,124,125,126,127,129,130,131,132,133,134,135,136,137,139,140,141,142,143,149,150,151,153,154,155,157,158,159,161,162,163,165,166,167,169,170,171,173,174,175,177,178,179,180,182,183,184,185,186,187,188,189,190,191,192,193,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,21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2,170,180,190,191,202,203,208,210,220],mesh_inform:[158,159,160],meshinformationsect:[157,159],meshinformationsectiondefinit:[157,160],messag:[12,13,14,16,23,24,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,120,125,143,186,226],meth:[199,226],method:[4,6,7,8,9,10,12,13,14,15,16,22,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,80,83,85,91,92,94,95,97,116,119,120,121,124,125,126,127,130,131,133,134,136,137,140,141,142,143,150,151,154,155,158,159,162,163,166,167,170,171,174,175,180,183,184,185,186,187,189,190,191,193,196,198,199,201,203,204,206,208,210,212,213,225,226],methodnam:80,metod:210,mimic:94,min_length:35,misc:[83,84,85,86,87,88,89,220],miscellan:225,miss:[0,12,13,14,16,120,125,186,221,223],missing_valu:[39,44,48],mix:[7,15,20,34,39,91,92,95,116,121,124,126,127,136,140,141,185,187,220],mm:41,mock:88,mod:225,mode:[116,167,199],modif:226,modifi:[12,84,199,226],modul:[1,2,3,5,11,21,34,79,82,90,93,96,98,99,100,102,104,106,108,115,118,122,123,128,129,132,135,138,139,144,145,147,148,149,153,157,161,165,169,173,177,182,188,192,194,195,200,202,205,207,209,211,216,220,222,225],moment:226,more:[180,197,200,201,222],moreov:116,most:[1,226],mostli:[199,225],mpi:[116,119,199,222],mpi_runn:116,mpich:226,mpirun:[116,199,226],mpirunn:226,msspec:197,muenchen:197,multipli:203,must:226,my:[91,148,226],my_custom_sect:226,my_custom_valu:226,my_potential_fil:226,n:[0,94,119,120,125,141,142,143,184,186,196,203,221,223],n_bulk:215,n_core:196,n_electron:196,n_semicor:196,n_valenc:196,name:[1,2,3,4,5,7,8,9,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,33,34,39,42,44,48,53,54,57,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,84,86,87,88,89,90,92,93,96,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,132,134,135,138,139,140,141,142,144,145,146,147,148,149,151,153,155,157,158,159,161,163,165,166,167,169,171,173,174,175,177,181,182,183,184,185,186,187,188,189,190,191,192,194,195,197,198,199,200,201,202,205,207,209,210,211,214,215,216,217,218,219,225,226],name_format:[15,121,124,126,127,141,185,187],name_in_grammar:[12,13,14,15,16,39,53,57,120,121,124,125,126,127,141,185,186,187],name_value_delimit:[15,121,124,126,127,141,185,187],named_result:57,ndarrai:97,ne:[7,226],nearli:210,necess:226,necessari:[193,210,226],need:[0,87,180,199,221,223,225,226],nest:7,neverthenless:7,new_param:84,newli:[210,226],newlin:[27,28,29,120,125,141,184],niter:7,njit:220,nktab:226,node:225,non:[7,97,199,210,225,226],none:[4,6,7,8,9,10,12,13,14,15,16,24,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,85,91,92,95,97,116,119,120,121,124,125,126,127,134,140,141,143,150,154,158,162,166,170,174,185,186,187,189,190,191,193,196,199,201,208,210,226],none_tupl:97,noq:57,nor:226,normal:201,normalize_typ:[74,220],normalize_type_map:220,notat:[7,20,199,226],note:[222,225],noth:179,np:[66,97,116,199,226],numba:[88,89],number:[20,57,86,150,154,162,170,190,191,196,199,201,208,210,215,226],number_of_collumn:57,numbering_format:57,numbering_label:57,numpi:[35,39,66,67,80,225],numpy_index:220,numpy_typ:[37,39,40,45,51,57,58],obejct:[154,162,170,190],obj:[7,210],object:[1,4,6,7,10,11,12,13,14,15,16,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,63,64,65,68,69,70,71,72,73,74,76,78,86,91,92,96,101,103,105,107,110,111,112,114,115,116,120,121,124,125,126,127,133,134,140,141,143,146,150,154,162,170,177,178,179,185,186,187,189,190,191,192,193,199,208,210,212,215,225],obtain:[123,222,225,226],obvious:141,occup:[162,163,164,208,210,220,226],occupationsect:[161,163],occupationsectiondefinit:[161,164],occur:[89,225],offer:[12,13,14,16,94,120,125,186],offici:[0,221,223],offlin:[0,221,223],old:226,olymp:197,omit:[15,121,124,126,127,141,185,187],ommis:[39,44,48],ommit:[13,39,44,48],onc:[16,86,87],one:[0,13,15,25,35,42,43,90,97,120,121,124,125,126,127,141,150,154,162,170,180,184,185,187,190,199,200,201,210,211,221,223,225,226],ones:[66,67,154,162,170,190,210,226],onli:[7,12,39,44,48,74,87,116,123,125,199,210,211,225,226],onlin:[0,221,222,223,224],oop:225,open:[0,6,116,199,221,223],openmpi:226,opensus:[0,221,223],opposit:[39,210],optin:29,option:[3,4,7,11,12,13,15,20,30,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,75,91,95,99,116,118,120,121,124,125,126,127,139,140,141,143,182,184,185,187,197,199,210,220,225,226],optional_line_end:220,optional_quot:220,optionali:57,order:[12,15,121,124,125,126,127,141,163,184,185,186,187,190,225],ordereddict:[74,76,82,220],origin:[0,27,221,223],other:[5,7,39,42,97,124,134,151,155,159,163,167,171,175,183,184,191,199,225,226],otherwis:[6,7,9,75,116,134,193,199,226],ouptut:[120,125,184,199],ouput:199,our:226,out:[0,95,116,136,199,221,223,226],outfil:95,output:[20,39,44,48,73,93,95,116,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,199,220,222,226],output_definit:[124,125,126,127,133,220],output_fil:[1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125,186],recommend:[0,221,223],recomput:210,recurs:16,redefin:[4,13,14,15,16,36,39,95,124,191],refer:[167,180,191,208],reference_system:[166,167,168,180,206,208,220],referencesystem:[166,205,208,220],referencesystemsect:[165,167],referencesystemsectiondefinit:[165,168],reflect:[210,226],regardless:116,regener:[0,221,223],regex:225,regist:80,rel:81,relationship:225,releas:[0,221,223],rememb:198,remov:[7,8,12,15,91],remove_memb:7,render:134,repeat:226,repetit:215,replac:[7,198,199,210,226],replace_whitechar:220,report:222,repositori:[0,221,222,223,224,226],repres:[4,34,40,196],request:[0,199,221,223,226],requir:[7,13,15,28,121,124,126,127,141,151,155,159,163,167,171,175,183,184,185,187,199,222,225,226],reset:[7,140,190,193,199,208,226],reset_sprkkr_potenti:210,resolve_executable_postfix:220,respect:22,rest:225,restart:199,restor:27,result:[5,8,11,12,13,16,25,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,73,75,84,95,97,109,113,116,119,123,128,131,134,136,137,143,181,186,199,210,216,222,225],result_class:[13,14,15,119,130,133,136,151,155,159,163,167,171,175,183,184,186],result_read:[116,119],retain:86,retriev:[154,162,170],return_cod:[95,131,134,137],return_fil:199,return_value_onli:[12,16],reus:[150,154,162,170,190],revers:97,rmt:203,rmtref:206,rocksalt:226,root:[1,4,16],rootconfigurationcontain:[5,115,116,192,193,220],routin:[19,21,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,79,82,95,138,143,210,225],row:57,row_condit:57,run:[0,95,116,119,137,199,217,221,222,223],run_process:116,run_subprocess:95,run_xband:199,runasync:80,runner:[116,199,226],runtest:80,rw:203,ry:43,rydberg:43,s:[4,7,12,13,15,97,124,134,180,183,196,199],same:[55,87,94,97,116,123,198,199,208,210,225,226],sanit:7,save:[6,7,9,95,193,199,225,226],save_input:[199,226],save_to_fil:[6,7,9,92,193,225],scale:[150,154,162,170,190],scene:226,scf:[107,116,133,134,199,220,225,226],scfoutputread:[132,225],scfresult:[132,133,226],scientif:20,screen:134,script:[216,225,226],sctipt:217,search:[7,222,225],second:[0,97,221,223,225],section:[3,4,5,6,7,8,9,11,12,13,14,15,16,32,33,53,91,92,109,110,111,112,113,114,118,119,120,124,125,139,140,141,142,143,148,149,150,151,153,154,155,157,158,159,161,162,163,165,166,167,169,170,171,173,174,175,180,182,183,184,186,187,188,189,190,191,193,199,220,225,226],sectiondefinit:[10,109,110,111,112,113,114,118,119,220],sectionstr:[139,220],see:[0,16,39,54,74,75,116,119,151,155,159,163,167,171,175,183,184,189,198,199,210,217,221,223,225,226],select:[116,225],self:[4,7,13,23,24,92,95,136,199,210,226],self_value_class:191,semicor:210,sens:[12,13,14,16,120,125,186],sep:94,separ:[33,34,39,139,142,143,182,220,225],separator_pattern:220,separator_shift:94,sequenc:[12,34,39,220],serv:177,set:[4,6,7,12,13,14,15,16,27,35,36,37,39,40,41,42,44,45,46,47,50,51,54,55,56,57,58,73,75,81,92,97,120,121,124,125,126,127,134,141,143,150,154,162,166,170,185,186,187,189,190,191,193,199,201,210,222,225],set_from_atom:193,set_opt:116,setarrai:183,setnam:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143],setof:[34,48,49,74,220],setter:226,setup:80,sever:226,sh:226,shape:7,share:[118,182,208,210,225,226],shell:[116,226],shortcut:[1,199],shorter:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,143],should:[6,7,16,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,116,134,136,143,150,154,162,163,170,184,190,191,199,208,210,226],show:134,shown:199,sign:[45,63],signatur:8,simlilar:[118,182],simpler:[0,221,223],simplest:[0,221,223],simpli:225,simul:[0,222,224],sinc:199,singl:[85,225],site:[170,171,172,180,195,196,200,201,203,210,220,226],sitessect:[169,171],sitessectiondefinit:[169,172],six:199,size:183,skip:[201,225],skipto:47,skrkkr_executable_postfix:199,slash:[199,226],so:[0,12,13,14,16,86,116,118,120,125,163,180,182,184,186,190,198,201,210,221,223,225,226],solv:96,some:[0,16,39,53,54,80,124,154,162,170,180,190,199,210,221,223,225,226],some_possibly_cached_valu:85,someth:191,sometim:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,116,143],somewher:226,sort:[0,221,223],sought:[7,199],sourc:[4,6,7,8,9,10,12,13,14,15,16,17,18,20,22,23,24,25,27,31,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,66,73,75,77,80,81,83,84,85,86,87,88,89,91,92,94,95,97,109,113,116,117,119,120,121,124,125,126,127,130,131,133,134,136,137,140,141,142,143,148,150,151,154,155,158,159,162,163,166,167,170,171,174,175,178,179,180,181,183,184,185,186,187,189,190,191,193,196,198,199,201,203,204,206,208,210,212,213,214,215,218,222,226],sp:35,space:[127,186],spacegroup:210,spatial:[208,210],special:[7,50,53,56,179,187,225,226],specif:[197,225,226],specifi:[43,80,116,136,199,226],spectroscopi:197,spglib:[0,210,221,223],sphinx:[0,221,223],spr:[0,1,9,98,99,108,115,116,117,122,128,133,138,144,192,193,194,197,199,202,204,210,216,221,222,223,224,225,226],sprkkr:[2,6,92,99,116,118,138,144,158,166,174,182,188,189,191,195,196,197,198,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,220,222,226],sprkkr_atom:[189,191,199,210,215,220,225,226],sprkkr_command_suffix:226,sprkkr_executable_suffix:[117,199,226],sprkkratom:[150,154,162,170,189,190,191,199,208,209,215,220,225,226],sprkrr:225,src:[0,86,221,223],standard:[10,59,60,61,63,64,65,66,68,69,70,71,72,76,78,118,125,182,184,186,199,225],star:187,start:[12,39,226],state:27,stderr:[93,95],stdin:116,stdio:93,stdout:[95,116,130,133,199],step:[222,225],still:[15,121,124,126,127,141,185,187,226],storag:177,store:[90,116,150,154,158,162,166,170,174,179,190,191,210,226],str:[4,7,8,9,12,13,14,15,16,20,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,62,75,76,92,116,117,119,120,121,124,125,126,127,134,141,143,158,163,166,174,183,184,185,186,187,190,191,193,196,199,215],stream:[12,39,225],streamread:94,stress:199,string:[7,12,20,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,57,58,64,69,76,109,113,116,140,143,199,220,226],string_typ:[36,48,49],stringend:47,structur:[0,1,118,182,194,210,212,213,214,215,220,222,224,226],structure_file_to_atom:[211,220],stuff:[0,116,124,221,223,225],subclass:[95,136],subcontain:7,subdirectori:226,subpackag:225,subseuent:226,suchi:97,suffix:[199,226],sugar:7,suit:210,suitabl:116,sum:201,suppli:[115,199,226],support:[225,226],suppress:[25,30,32,35,53],surfac:[211,215,226],symbol:[196,201,210,226],symmetr:210,symmetri:[208,210,226],symprec:210,synchron:94,syntact:[7,39],syntax:[7,11],system:[0,151,167,191,208,221,223,226],system_chang:199,t:[7,40,121,142,143,185,198,199,208,210,226],tab:[35,226],tabl:[34,39,53,134,220],tail:[0,221,223],tak:199,take:[42,46,47,87,115],task:[5,8,10,12,13,14,16,91,92,98,100,101,102,103,104,105,106,107,108,109,110,111,112,114,115,116,119,120,121,125,128,133,137,140,186,199,222,225],task_nam:116,task_result:[129,130,131,132,133,134,136,137,220],taskresult:[129,131,132,134,135,220],tau:226,temp:226,templat:[199,226],temporari:199,test:[79,80,81,226],testabl:[154,162,170,190],testcas:[79,81,220],text:[13,57,212,226],than:[163,184,190],thei:[11,12,13,14,16,93,95,118,120,125,136,139,154,162,170,182,186,190,199,210,225,226],them:[0,1,5,116,148,210,221,223],thereaft:226,therefor:226,thi:[0,1,3,4,5,7,12,13,14,15,16,22,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,76,95,116,118,119,120,121,122,123,124,125,126,127,133,134,135,136,140,141,143,147,150,151,154,155,159,162,163,167,170,171,175,182,184,185,186,187,188,190,193,197,199,209,210,211,217,222,224,225,226],third:[196,225],thorough:82,threshold:210,through:226,thu:[7,116,210,225,226],tight:167,till:[0,221,223],time:[199,226],to_atomic_typ:196,to_dict:4,to_occup:201,to_str:7,to_tupl:[196,201,203,206],todo:[206,211],token:[21,22,39,139,142],too:[116,199],tool:[0,217,218,220,221,222,223,224],toolbox:[0,221,223],topic:226,total:134,total_occup:201,transform:[7,39,225],transform_grammar:[39,55],tree:[4,225],tupl:[12,13,16,39,95,97,136],tweak:16,two:[95,97,208,212,225,226],type:[4,6,7,8,13,15,20,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,91,92,95,109,113,116,121,124,126,127,134,136,140,141,143,154,162,163,170,174,175,176,180,184,185,186,187,190,191,196,199,200,201,208,210,215,222,225],type_from_default_valu:220,type_from_set_map:220,type_from_typ:220,type_from_type_map:220,type_from_valu:220,typessect:[173,175],typessectiondefinit:[173,176],typic:[14,180],ubuntu:[0,221,223],ugli:210,unchang:199,underscor:7,understood:197,unexperienc:[0,221,223],uni:197,union:[36,37,38,39,40,41,43,44,45,47,48,49,50,51,53,56,58,97,117,143,199],uniq:210,uniqu:[86,97,191],unique_dict:220,unique_map:220,unique_valu:[97,220],uniquelistsect:[157,158,165,166,173,174,188,220],uniquevalu:97,uniquevaluesmap:[96,181,220],unit:[37,43,52,210],unittest:[79,80],unknown:[7,12,39,48,49,92,140,142,186],unkwnown:7,unless:73,unnecessari:12,unord:12,unpack:12,unsign:[34,220],up:[0,12,47,139,142,221,223,225],up_to:[12,39],updat:[191,193,199,225,226],update_atom:[193,208],upgrad:[0,221,223],uppercas:226,us:[1,2,7,12,13,14,15,16,20,21,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,79,80,82,97,108,116,120,121,123,124,125,126,127,134,135,141,143,147,150,154,162,170,177,178,180,185,186,187,190,191,194,196,197,198,199,201,202,208,209,210,211,222,224,225],usabl:210,usag:[7,81,222],usecas:226,useful:80,user:[0,8,12,13,14,15,16,35,39,46,52,54,57,91,120,121,124,125,126,127,141,185,186,187,221,223,226],usual:[12,13,14,16,120,125,186],util:[0,211,221,223,225],vacuum:[196,215],vacuum_height:215,val:[12,16,35,39,40,41,49,53,54],valenc:[196,210],valid:[6,7,9,12,15,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,92,143,167,193],valu:[3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,20,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,60,73,76,77,87,90,91,92,95,97,99,109,113,116,118,120,121,124,125,126,127,134,136,140,141,143,150,154,162,166,167,170,182,184,185,186,187,189,190,191,193,196,198,199,201,225,226],value_definit:91,value_nam:12,value_name_format:[12,15,184],value_to_class_id:97,valuedefinit:[91,92,118,120,140,220],valueerror:80,variabl:[12,13,14,16,39,44,48,117,120,125,186,191,199,226],variant:[36,48,49,65,68],variou:[0,21,34,82,116,199,222,224,225,226],ve:12,verbos:226,version:[0,119,199,209,220,221,222,223,224,225,226],via:[7,226],view:[197,226],virtual:[0,210,221,223],visualis:[211,217,220,226],visualise_in_struct:226,vref:206,w:[50,56,199],wa:210,wai:[0,13,15,75,116,121,124,126,127,141,185,187,199,221,223,225],wait:[95,136],want:[0,25,95,136,221,223,226],wavefunct:[134,226],we:226,well:7,were:226,what:[35,36,37,39,40,41,44,45,46,47,50,51,54,56,57,58,134,143,199],when:[0,13,14,15,16,57,80,124,154,162,170,190,199,210,221,223,225,226],where:[6,116,199,208,215,226],whether:[119,199,210],which:[7,10,11,12,37,39,44,48,54,116,134,199,201,208,211,225,226],white:[21,220],whitechar:22,whitespac:[7,26,50,56],whl:[0,221,223],whole:[4,16,225],whole_str:[12,39],whose:[10,12,13,40,139,142,154,162,170,190,191,199],wide:[0,221,223],wiki:199,within:[0,222,224],without:[7,39,50,56,222,225],won:210,word:50,work:[81,222],would:[16,116],write:[5,6,9,11,15,39,92,116,143,150,154,162,163,170,177,178,180,184,190,191,193,199,222],write_alternative_nam:[13,167],write_io_data:[150,154,158,162,166,170,174,190,191],writeiodata:[150,154,162,170,177,190,191,220],written:[6,12,13,15,121,124,126,127,141,184,185,187,199,225],x:[85,226],xband:199,y:41,yet:[179,226],yield:39,you:[0,193,221,223,226],your:[0,221,223,226],yyyi:41,zero:[20,57,58,189,196,199,204],zero_data:57,zypper:[0,221,223]},titles:["ASE2SPRKKR","ase2sprkkr","common","base_configuration","BaseConfiguration","configuration_containers","BaseSection","ConfigurationContainer","CustomSection","RootConfigurationContainer","Section","configuration_definitions","BaseContainerDefinition","BaseDefinition","BaseSectionDefinition","BaseValueDefinition","ConfDefinition","add_excluded_names_condition","unique_dict","formats","fortran_format","grammar","White","addConditionEx","addParseActionEx","delimitedList","end_of_file","generate_grammar","line_end","optional_line_end","optional_quote","replace_whitechars","separator","separator_pattern","grammar_types","Array","BaseMixed","BaseRealWithUnits","BaseString","BaseType","Bool","Date","DefKeyword","Energy","Flag","Integer","Keyword","LineString","Mixed","PotMixed","QString","Real","RealWithUnits","Separator","Sequence","SetOf","String","Table","Unsigned","boolean","energy","flag","format_for_type","integer","line_string","mixed","normalize_type","normalize_type_map","pot_mixed","qstring","real","separator","string","type_from_default_value","type_from_set_map","type_from_type","type_from_type_map","type_from_value","unsigned","init_tests","TestCase","patch_package","misc","OrderedDict","add_to_signature","class_property","copy_list","lazy_value","njit","numpy_index","options","CustomOption","Option","process_output_reader","AsyncioFileReader","BaseProcessOutputReader","unique_values","UniqueValuesMapping","input_parameters","definitions","arpes","input_parameters","dos","input_parameters","phagen","input_parameters","scf","input_parameters","sections","CONTROL","ENERGY","SCF","SITES","TASK","TAU","input_parameters","InputParameters","resolve_executable_postfix","input_parameters_definitions","InputParametersDefinition","SectionDefinition","ValueDefinition","outputs","output_definitions","OutputNonameValueDefinition","OutputSectionDefinition","OutputValueDefinition","OutputValueEqualDefinition","readers","default","DefaultOutputReader","DefaultResult","scf","ScfOutputReader","ScfResult","task_result","OutputReader","TaskResult","potentials","custom_potential_section","CustomPotentialSection","CustomPotentialSectionDefinition","CustomSectionToken","SectionString","definitions","potential","potential_definition","sections","_sections","global_system_parameter","GlobalSystemParameter","GlobalSystemParameterDefinition","section","lattice","LatticeSection","LatticeSectionDefinition","section","mesh_information","MeshInformationSection","MeshInformationSectionDefinition","section","occupation","OccupationSection","OccupationSectionDefinition","section","reference_system","ReferenceSystemSection","ReferenceSystemSectionDefinition","section","sites","SitesSection","SitesSectionDefinition","section","types","TypesSection","TypesSectionDefinition","section","io_data","BaseIoData","ReadIoData","WriteIoData","unique_mapping","potential_definitions","ASEArraySectionDefinition","PotSectionDefinition","PotValueDefinition","PotentialDefinition","Separator","potential_sections","ASEArraySection","PotentialSection","UniqueListSection","potentials","Potential","sprkkr","atomic_types","AtomicType","calculator","FilenameTemplator","SPRKKR","occupations","Occupation","radial_meshes","ExponentialMesh","Mesh","reference_systems","ReferenceSystem","sites","Site","sprkkr_atoms","SPRKKRAtoms","structure","AtomData","LayerData","floatjm","structure_file_to_atoms","tool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about installing of the ASE2SPRKKR package","ASE2SPRKKR software package","Installation of the package using package managers","Usefull links","ASE2SPR-KKR\u2019s philosophy for the developers","How to use 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