From 4141160b7d5cfb2691d13a3a26fcb1d15b0d581b Mon Sep 17 00:00:00 2001 From: tom Date: Wed, 6 Jul 2022 13:33:32 +0100 Subject: [PATCH] Hotfix for orca charge extraction (#154) --- autode/wrappers/ORCA.py | 2 +- tests/data/orca.zip | Bin 155863 -> 167786 bytes tests/test_orca_calc.py | 20 +++++++++++++++++--- 3 files changed, 18 insertions(+), 4 deletions(-) diff --git a/autode/wrappers/ORCA.py b/autode/wrappers/ORCA.py index 88f304599..bd838df34 100644 --- a/autode/wrappers/ORCA.py +++ b/autode/wrappers/ORCA.py @@ -330,7 +330,7 @@ def get_atomic_charges(self, calc): charges = [] first, last = i+7, i+7+calc.molecule.n_atoms for charge_line in calc.output.file_lines[first:last]: - charges.append(float(charge_line.split()[-1])) + charges.append(float(charge_line.split()[-2])) return charges diff --git a/tests/data/orca.zip b/tests/data/orca.zip index dc18e1db6531239caf2ed2175d7587fedcd47e18..fb922a85a1e7d859f3a0f5101bf9b01470115d7a 100644 GIT binary patch delta 13402 zcmbumbx>Ph6z@xdJG8h%ad&qquEpK8xNC4HK#`!u-KDs@7I$c|;_ei??Y(p7y*u~U z_s=_-o#f2=oVCAMd+n1o>Hi+?UdT`Y zm|Fl8)E@{^mj%Fs&=Uh`u%rJlQGdq&VQ;o12HtQdeaFX062Qm#Zzc(mfFdap|1`FBH_Nzm4mfO#PaVKbb9tQn zF7sOeht!h$fww^KUwM{4iF(-bp(V8k@cNqe?wh=9MS##2OY;1=7iseRg%?Y5{m~Xl z2i)~7mHT}>?j#QR`;P~;Jugr7v6s<}{egY{Y4;}n{6idfM;hrHDcYbMF>~?#3g8c< z%Bg-j3|Eir)BcR%N2KcY56|8({#=V3L2;oexLT@-Fu%o%YVJ&68EfR0%L(+Tkb;_l z#|+g9MIN}LzQ8M>=74tC8Qv9^Ksq5!MQY;Z?PtdIa6M6dV4|%}FG95TCyI+0+UIfw!XL6TuPWa6WQ(C- z;9|o&j&}jrN3_P+iW8qAa~{{Mfb9EuUXxag{+g+p`OG!!NPMd|O~%f%y3SAVhLjq? zx>fWuyvB7A)$|JO%?}z8L?vD4TbK$=jyvI(V|v4kEf$x3$bBH`z3P3&Rj&qKlzg39 zZ^7WQUlA(Y2nAu?QoS-)}!ay&bUN{%{E!*>P0xCdql{vEVMzY`*x@Cvd_j zJH9#QLMrW`?WPZu(jHJ5@W7}bT}@+Z%Lrk-ImdAx5XaDd*qnUBQk+_vz||cO!UAEz zdFHj7l6J6Og>Z3D>dfM)a5>zs#>o&m zJA<#Wuv_cM%0_1HOrEE{@{0%?@Q$a&x1DgPU3#CkMm<1#_NH$`M!zpV1mC=@^hu>H z8?>ulBm{Fhh_3jTrrtgaaOR=qer=#@9!`quMlo%2*(vhve_pUW%o}Wz*|Uk;-SdZ~ zRk;cuAh2cto?A4tnRlZN$8p@5aB8ejqi`GIJsG+U!M)VgUY#N(cEAg?Us&E7s^%Fr zBoelb7d3-!x>e(}?`F|S)^As>a09U5FL>zI9J1?DNGB;5`)gFz+DL*{m>$n7lxn16 zp-P}*I}thu%T=^Qw0#;*XHi$4olmQubtEedg@Rd3apUjlro1j?8~Up|Xs-+?jziws zpGKIe7WE&-pX?7xtcNF=IdRIfeA)1_yFGe$?8QMKRP*)h6c|$YO1{JS_DODyGsksl zPt+^08IRH9LwUb$=ZvwoBR36GPX{ENc_8K11PjJWWqgMJ)ffYd z$1w;3i3>Hcs$3B)8McCIF7idW;pn)=^U_vflYAb9RrYN~mD9Y{ZS0oF_aO{21irMb6l-T@zt1q?gl)w*7#stR~PrNDjmur*r%Z1=0o1Vjm z1d=9m%n4Zz=8oI*TxvV(`FD*Ls_+)KACf^{4Zy+PSSzvu4SC?Z&N=gP5>CzO`+P;uE4}8jIs@;lzTl zSQ8er6_i!M>A!nxhC*Y4UKf9oA4PQ|Es|`;Q6TUh>&uJL;n5GCdI(AI0qg>8s(dOq zEP6^?(ZO&PXYo)}e!G*3+L!H4?Uz>f4&f<&>Bs?RFIcf5SdGouLA$=p@oU~fwoQR* zL1%#J+m4m|5wf80Y);T?>&dI=Z5wEkKMl}Kb&vMAc)fT(sLQ-oU=lC2cCnc4Z47$B z;jwQN5`pUTyC-?299%QnncjerFPG4kxXG!+ujKB<`Fv>abLX+2K!#5_QGY}ygRVKo!)9(Je9Xqk@Nd07xJLkYjZ)t zsyU(XJT22XjA`dyr4T|=Ucqo5oXsE(+o4=mL!rLib*ZU(uMWf)Z%~TGm!wPuLfpq^ zQ=-5l#+|H!;7T;pA8MugGvT~O6icv}3i={wUAqtL6BJ&|i{8e$o*e}V$iBD^UeGYm zUvB*{a|5XQ{5%JHqz3d(a2aduCqB?Qr}$rh?#;MI!(g^Pess^rMec;2j96~$1e7U0 z!{fpNbvEqWT+?7hVL3N_uhEk&RG^P5WdWMf*a5BmkQ;38?2wE2}iK>yGNuDxtSxWZ7R)y6}87 z-f*li6g%0Ta&&6Ku0iUk>QEgh{4%-Dz|~Hdsb#$=7Z9@wTNElJ_b^x8T;k=Ds_1ZB zZ?P*vl1{sBXUWcEhc_0f6Ol4$YqDa^w?%pey6{h58q9>#|r*`cxoJI}STvn>Jew)r9*wyyJ-9gk3 z9{66HQs?m)Qr4l6*I@s#MeNlYQ;>yo707rtyb5 zJtuj6JeG0`)VfY&l7MLjNdu3otq_V3Sw|jMr^3ziMJy@9figpb77nNCKD&gg4U-<4 zDG=h}2}QU**426Qrz^x<#)pcTe!o4^gOa(J=V^Bi#}lEq-k$O!PA2cMIdO&iU-Iuke%p!itN)5ms80UmIp~| z4fyCuzgI!i+;Im=cC|?6niUE#PtDX6AIJqUxbyx%NM@7yy>9r9Wr$EDW;Sf03J=M^ za%L5}EV_@j#6TnP z?l6}d-aU3WaC!%Rmx3;{pPgDL*U41aKf7XJ1cM_apc#m)wzriXsD%iW_G6)qE51t^ zM0KfvWhPUo6xC27Rg;>^jND2#dXv8iqY}J0TywZ-R4*Gpw9Xv5!EYSWaJPc=+wOmG zWxBybI`8%m7g{!~zv-1>tNuPqss}l@!9dmVEDO%cPzj`GvukK3^ZOlG@tUX3a3F>J z3|h9X4aWWKj^SCn8&YunY@ayt zBDq2ax3VdjE;H{5>HkzPJv`(ErOCSj&$@la7TtU;{h7}%V!0M>Fn;=82pA*&Bky5c zL@eEQL(EF18ZJGc-R*p&rod=Z2$j3lHumQ!<%W)V%b;pz_wzB{Ix#5rhjO04svQXQ zuBWqUh0vo2O{5?{0Ie@Q(?99?w)hU-Y>efE^1TOu>{^k*>{wHX#syXY8SU0~%LP{wREB9G?AgUqyfzW!+LT9K(bV*qhFNqH& zA=Fk4LgiIG3byTMiIfG~XM(Hd&~@}>(t)8y&QRmiMDjC4zX5x+3}|jk9#9HsJs6@| z_A8ADqCo^GE3+Pe+*6S)BWu3bAnNl@r!rmNY14i*EnMBUJJ7~Ai=3ge$_(E=_RgH; 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