diff --git a/.gitignore b/.gitignore index 713db17..6cd7782 100644 --- a/.gitignore +++ b/.gitignore @@ -15,7 +15,9 @@ src/*.egg-info #scratch files from the examples /examples/*/scratch/* /examples/*/conformers* +/examples/*/transition_states.xyz /examples/*/output.txt +/examples/*/error.txt # pixi environments .pixi diff --git a/examples/dppe/sample_output/conformers_0_unoptimized.xyz b/examples/dppe/sample_output/conformers_0_unoptimized.xyz index b04d577..c64c8d7 100644 --- a/examples/dppe/sample_output/conformers_0_unoptimized.xyz +++ b/examples/dppe/sample_output/conformers_0_unoptimized.xyz @@ -3,56 +3,56 @@ Pd 0.000000 0.000000 0.000000 P 6.132309 3.867691 0.000000 P 3.867691 6.132309 -0.000000 -C 5.680447 5.068004 -1.303004 -C 5.803919 6.450986 -1.106843 -C 5.396253 7.341554 -2.098038 -H 5.501381 8.411416 -1.939032 -C 4.857081 6.857547 -3.293042 -H 4.539475 7.553470 -4.064650 -C 4.732870 5.482301 -3.497616 -H 4.320621 5.103073 -4.428258 -H 6.234093 6.828112 -0.182357 -C 5.146967 4.589141 -2.508570 -H 5.069335 3.515832 -2.668539 -C 4.531929 3.638961 0.944270 -C 4.116404 5.014927 1.481128 -C 7.262967 4.685974 1.160394 -C 8.617894 4.326828 1.130233 -H 8.957448 3.486786 0.531717 -C 9.559976 5.081590 1.825397 -H 10.609112 4.801121 1.787559 -C 9.162610 6.213382 2.538800 -C 7.816699 6.578956 2.564440 -H 7.506218 7.473535 3.096340 -H 9.901113 6.819454 3.055375 -C 6.868803 5.819446 1.880484 -H 5.831388 6.133361 1.874188 -C 3.395981 7.764470 0.663806 -C 3.278572 8.001095 2.040940 -C 3.001344 9.283475 2.516466 -H 2.907071 9.450613 3.586103 -C 2.843055 10.341983 1.621703 -H 2.626596 11.339917 1.993239 -C 2.963659 10.115471 0.248351 -H 2.848726 10.935427 -0.454704 -H 3.397262 7.192131 2.754766 -C 3.241894 8.837264 -0.231192 -H 3.344276 8.672124 -1.298653 -C 2.356860 5.429238 -0.758384 -C 1.495251 6.287748 -1.456244 -H 1.693672 7.355828 -1.489669 -C 0.359754 5.785559 -2.091609 -H -0.305996 6.464654 -2.616861 -C 0.071267 4.422133 -2.027723 -C 0.922664 3.560509 -1.330825 -H 0.695171 2.499531 -1.273540 -H -0.819731 4.031505 -2.511759 -C 2.061626 4.060258 -0.699930 -H 2.713476 3.388596 -0.147249 -H 4.926381 5.430790 2.090724 -H 3.211908 4.962724 2.095618 -H 3.772948 3.263335 0.250316 -H 4.646874 2.902666 1.745932 +C 6.853683 4.079597 -1.666519 +C 8.196271 3.775581 -1.933330 +C 8.731265 4.003110 -3.199775 +H 9.771327 3.758821 -3.398259 +C 7.929688 4.541055 -4.210261 +H 8.348586 4.717978 -5.196962 +C 6.591386 4.844260 -3.953996 +H 5.964025 5.255815 -4.739491 +H 8.817532 3.346221 -1.151202 +C 6.052543 4.610582 -2.688074 +H 5.005768 4.828077 -2.486555 +C 6.424504 5.531536 0.807107 +C 5.684344 6.582867 -0.030166 +C 7.166998 2.696604 0.923357 +C 6.669111 1.405011 1.146074 +H 5.641798 1.154670 0.898706 +C 7.505642 0.404932 1.636324 +H 7.112820 -0.595596 1.796032 +C 8.850890 0.677934 1.888217 +C 9.352242 1.959546 1.659990 +H 10.404172 2.170100 1.829396 +H 9.510363 -0.109532 2.241115 +C 8.515692 2.966665 1.181256 +H 8.923096 3.948672 0.970194 +C 3.013557 7.382046 -1.017699 +C 2.277986 7.034075 -2.159776 +C 1.565438 8.005333 -2.864326 +H 1.004921 7.721958 -3.751193 +C 1.577564 9.331827 -2.432896 +H 1.022839 10.087308 -2.982799 +C 2.303836 9.685695 -1.293008 +H 2.312840 10.715035 -0.946425 +H 2.255138 6.008181 -2.513490 +C 3.015442 8.719402 -0.585309 +H 3.568240 9.000837 0.304873 +C 3.415621 6.488000 1.738155 +C 2.418792 7.441677 1.989894 +H 1.972401 7.998217 1.169976 +C 2.008755 7.706779 3.296315 +H 1.245138 8.458175 3.477121 +C 2.597342 7.027014 4.362958 +C 3.594219 6.078122 4.120813 +H 4.059262 5.553458 4.950951 +H 2.287463 7.241626 5.382093 +C 4.001341 5.807615 2.814652 +H 4.786868 5.078877 2.631900 +H 6.030987 6.535396 -1.068529 +H 5.847884 7.598700 0.343698 +H 6.010316 5.500703 1.820131 +H 7.493954 5.749746 0.888739 C -4.054578 -3.126049 -1.348402 C -5.403244 -2.880335 -1.090868 C -5.793179 -1.689790 -0.476209 @@ -93,56 +93,56 @@ H 2.674037 -3.199495 -0.822850 Pd 0.000000 0.000000 0.000000 P 6.132309 3.867691 0.000000 P 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diff --git a/examples/suzuki/sample_output/scratch/pystring_0/grown_string_001.xyz b/examples/suzuki/sample_output/scratch/pystring_0/grown_string_001.xyz index 0a2c297..7b1d491 100644 --- a/examples/suzuki/sample_output/scratch/pystring_0/grown_string_001.xyz +++ b/examples/suzuki/sample_output/scratch/pystring_0/grown_string_001.xyz @@ -1,1290 +1,1290 @@ 84 0.000000 -Pd 1.455308 0.831533 0.428584 -H 4.690661 -4.415903 -0.722282 -C 5.029727 -3.524700 -0.217372 -C 6.171357 -3.551595 0.568393 -H 6.738504 -4.463991 0.676177 -C 6.571129 -2.418068 1.249077 -H 7.432770 -2.468785 1.896026 -C 5.869524 -1.225000 1.117003 -C 4.758163 -1.170069 0.273577 -C 4.325609 -2.346714 -0.343605 -H 3.419670 -2.315670 -0.937013 -P 3.635762 0.226885 -0.065738 -S 6.316860 0.202457 2.060660 -C 8.101747 -0.022923 2.334682 -H 8.282855 -0.729796 3.139478 -H 8.571049 -0.350402 1.412407 -H 8.477967 0.954246 2.621640 -C 3.725004 0.373330 -1.953731 -C 4.064133 1.848739 -2.245751 -C 3.795478 2.662882 -0.987658 -C 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6.693285 -2.780385 1.378321 -H 7.541692 -3.107444 1.958468 -C 6.367775 -1.436973 1.359041 -C 5.254743 -1.000059 0.648507 -C 4.495855 -1.974730 -0.001843 -H 3.603594 -1.652350 -0.526562 -P 4.419083 0.622734 0.367652 -S 7.399138 -0.359653 2.314949 -C 9.046660 -0.825353 1.684732 -H 9.321100 -1.821593 2.016120 -H 9.044207 -0.771128 0.600546 -H 9.740678 -0.099221 2.096056 -C 4.739810 1.028299 -1.495557 -C 5.730370 2.199320 -1.513325 -C 5.458741 2.972425 -0.255368 -C 5.569805 1.899169 0.855766 -C 5.198871 -0.128512 -2.322202 -C 6.489729 -0.644684 -2.222323 -H 7.205668 -0.185764 -1.555935 -C 6.864393 -1.755787 -2.952796 -H 7.868502 -2.145925 -2.859449 -C 5.954709 -2.378081 -3.794885 -H 6.247979 -3.250063 -4.360749 -C 4.670701 -1.879042 -3.899590 -H 3.953608 -2.360717 -4.547808 -C 4.296032 -0.766097 -3.168992 -H 3.283764 -0.393753 -3.239987 -C 5.003105 2.167936 2.152615 -C 3.662746 2.411497 1.983672 -H 2.883647 2.610244 1.129331 -C 3.018831 2.747479 3.205589 -H 1.969934 3.035961 3.146946 -C 3.635508 2.714531 4.440753 -H 3.070363 2.948574 5.330026 -C 4.978158 2.396807 4.531410 -H 5.492158 2.376112 5.478836 -C 5.664512 2.135487 3.362516 -H 6.716780 1.904388 3.387848 -H 3.744876 1.345081 -1.843034 -H 5.614662 2.794477 -2.422009 -H 6.757155 1.835243 -1.478387 -H 4.448485 3.393851 -0.302428 -H 6.163712 3.792249 -0.098859 -H 6.622899 1.614860 0.973039 -C -3.322249 1.525018 2.733874 -C -4.454995 2.235192 2.300158 -C -4.439098 2.926912 1.119782 -C -3.284927 2.937262 0.311993 -C -2.145774 2.200872 0.746801 -C -2.190120 1.505610 1.974728 -C -1.015398 2.231286 -0.066869 -C -0.934374 2.925406 -1.239506 -C -2.057061 3.658627 -1.667187 -C -3.198555 3.647154 -0.903239 -H -3.359513 0.997749 3.676490 -H -5.343910 2.232886 2.914863 -H -5.308735 3.478006 0.790297 -H -1.303765 0.978441 2.291472 -H -2.035823 4.223189 -2.588785 -H -4.065807 4.199093 -1.239291 -O 0.274620 2.853491 -1.880436 -C 0.389091 3.434348 -3.151036 -H 1.390292 3.194986 -3.506834 -H 0.278108 4.524364 -3.108060 -H -0.347137 3.024810 -3.852190 -H -0.873315 0.841460 -2.479858 -C -1.120964 -0.006787 -1.870734 -C -1.991645 -0.969041 -2.344554 -H -2.420647 -0.871375 -3.330750 -C -2.315958 -2.049487 -1.548395 -H -3.004185 -2.798378 -1.912237 -C -1.772483 -2.169695 -0.289201 -H -2.027986 -3.015983 0.333834 -C -0.891655 -1.214087 0.198860 -C -0.586720 -0.156341 -0.616784 -C -0.265423 -1.356900 1.553629 -H -1.027039 -1.465407 2.324633 -H 0.362795 -0.476548 1.779469 -H 0.365871 -2.243354 1.581860 -84 -0.055157 -Pd 1.617108 1.310909 0.655708 -H 4.434487 -3.989477 -0.691003 -C 5.036053 -3.293376 -0.126455 -C 6.143745 -3.729813 0.566486 -H 6.422462 -4.773043 0.559490 -C 6.880680 -2.828189 1.296486 -H 7.721557 -3.177969 1.875383 -C 6.561029 -1.478875 1.319487 -C 5.453555 -1.009861 0.612791 -C 4.698968 -1.963730 -0.079215 -H 3.815658 -1.621879 -0.605411 -P 4.612870 0.624122 0.374093 -S 7.589059 -0.446263 2.327898 -C 9.239900 -0.889936 1.687847 -H 9.505490 -1.903691 1.970449 -H 9.247622 -0.780857 0.608035 -H 9.934700 -0.190379 2.141459 -C 4.938369 1.080496 -1.489882 -C 5.938866 2.257172 -1.474627 -C 5.674404 2.997187 -0.183784 -C 5.790136 1.888936 0.883859 -C 5.399208 -0.061824 -2.336145 -C 6.682586 -0.592076 -2.222449 -H 7.386327 -0.153342 -1.531478 -C 7.061748 -1.692435 -2.967923 -H 8.059560 -2.093927 -2.861971 -C 6.165498 -2.288902 -3.838877 -H 6.463310 -3.152399 -4.415660 -C 4.887446 -1.775417 -3.959218 -H 4.180212 -2.239132 -4.632587 -C 4.508663 -0.675339 -3.214159 -H 3.500519 -0.294803 -3.298797 -C 5.206750 2.082126 2.212571 -C 3.854135 2.317629 2.042338 -H 3.037714 2.555407 1.218710 -C 3.206641 2.631585 3.266269 -H 2.159631 2.930134 3.215210 -C 3.808196 2.560237 4.507805 -H 3.234429 2.772267 5.398867 -C 5.148544 2.231418 4.604571 -H 5.649229 2.178156 5.559398 -C 5.849080 2.011490 3.432231 -H 6.901835 1.785647 3.466428 -H 3.947489 1.405702 -1.835315 -H 5.820308 2.881881 -2.362577 -H 6.962048 1.885948 -1.455086 -H 4.663927 3.415279 -0.219158 -H 6.376852 3.814494 -0.000542 -H 6.843974 1.601549 0.987166 -C -3.536130 1.625433 2.708676 -C -4.669093 2.307052 2.237112 -C -4.651662 2.935106 1.023199 -C -3.497874 2.904975 0.219603 -C -2.357141 2.193685 0.691716 -C -2.402221 1.567706 1.954926 -C -1.234002 2.191979 -0.132186 -C -1.149626 2.816520 -1.342555 -C -2.274614 3.526586 -1.797721 -C -3.413399 3.550321 -1.030029 -H -3.573193 1.150063 3.678469 -H -5.558888 2.335268 2.849223 -H -5.520696 3.466913 0.663505 -H -1.517361 1.063178 2.303831 -H -2.258696 4.042644 -2.746817 -H -4.283800 4.079882 -1.392931 -O 0.049918 2.709971 -1.982834 -C 0.164574 3.226804 -3.281132 -H 1.163244 2.962847 -3.625357 -H 0.060834 4.317332 -3.292791 -H -0.575928 2.787199 -3.959915 -H -1.288078 0.864654 -2.459067 -C -1.516591 0.063378 -1.790270 -C -2.443981 -0.888886 -2.168736 -H -2.930815 -0.815486 -3.129679 -C -2.751304 -1.927385 -1.311245 -H -3.484747 -2.666854 -1.598715 -C -2.133571 -2.018381 -0.088223 -H -2.371386 -2.831202 0.583766 -C -1.198797 -1.072454 0.305971 -C -0.909030 -0.057034 -0.561299 -C 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-3.044526 -4.493540 -C 5.014301 -1.657500 -4.025707 -H 4.312800 -2.090302 -4.725589 -C 4.637955 -0.573475 -3.253965 -H 3.636604 -0.175180 -3.344506 -C 5.359314 2.003030 2.277083 -C 4.000117 2.244167 2.118986 -H 3.181388 2.497160 1.319199 -C 3.355436 2.572097 3.338652 -H 2.311139 2.881040 3.297051 -C 3.957486 2.482322 4.581291 -H 3.385954 2.695702 5.473546 -C 5.292311 2.137294 4.673731 -H 5.789797 2.082014 5.630574 -C 5.999431 1.930120 3.501875 -H 7.056270 1.722133 3.538160 -H 4.087364 1.465375 -1.800445 -H 5.967743 2.943615 -2.285300 -H 7.100518 1.916562 -1.399661 -H 4.804204 3.411422 -0.105316 -H 6.517337 3.816448 0.114569 -H 7.003946 1.568777 1.002772 -C -3.720631 1.652204 2.642825 -C -4.849973 2.306336 2.129119 -C -4.811712 2.882987 0.892874 -C -3.646117 2.824279 0.107734 -C -2.507004 2.134476 0.621829 -C -2.575583 1.567910 1.908085 -C -1.372029 2.103776 -0.198751 -C -1.277386 2.698912 -1.430477 -C -2.402232 3.388293 -1.914711 -C -3.551086 3.426264 -1.162192 -H -3.768306 1.218162 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-C 8.342335 -1.010048 1.751779 -H 8.459073 -1.758680 2.530446 -H 8.508070 -1.437006 0.767531 -H 9.036966 -0.194359 1.928701 -C 4.017300 0.846552 -1.714852 -C 4.894060 2.105250 -1.732141 -C 4.496255 2.936891 -0.520485 -C 4.622342 2.004618 0.690212 -C 4.568702 -0.343173 -2.429330 -C 5.880579 -0.761852 -2.245032 -H 6.540173 -0.201048 -1.598362 -C 6.351647 -1.901242 -2.864831 -H 7.374064 -2.214092 -2.708465 -C 5.517844 -2.647562 -3.677382 -H 5.886492 -3.541898 -4.157126 -C 4.209751 -2.243483 -3.865947 -H 3.549133 -2.822543 -4.493987 -C 3.739943 -1.101499 -3.246477 -H 2.710989 -0.800386 -3.382666 -C 3.948096 2.469088 1.946073 -C 2.588586 2.803195 1.914880 -H 2.061336 2.958184 0.941764 -C 1.904690 3.097979 3.086474 -H 0.852663 3.357218 3.045871 -C 2.575661 3.073949 4.303063 -H 2.044285 3.294004 5.217265 -C 3.926257 2.771226 4.337196 -H 4.454113 2.760016 5.279580 -C 4.605817 2.464019 3.169277 -H 5.652697 2.199646 3.207193 -H 3.031151 1.093132 -2.137393 -H 4.745805 2.657910 -2.662167 -H 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6.391153 -1.880304 -2.831999 -H 7.416538 -2.180213 -2.667588 -C 5.569019 -2.645376 -3.641938 -H 5.950561 -3.540396 -4.110566 -C 4.255523 -2.257914 -3.841565 -H 3.605118 -2.851341 -4.467150 -C 3.768595 -1.113682 -3.235628 -H 2.736743 -0.825565 -3.380587 -C 3.966526 2.476898 1.944969 -C 2.608457 2.818200 1.930455 -H 2.069072 2.978606 0.964798 -C 1.938233 3.108175 3.111614 -H 0.887127 3.372597 3.084478 -C 2.620292 3.073512 4.318235 -H 2.099263 3.289703 5.238954 -C 3.969457 2.765784 4.335867 -H 4.506713 2.746927 5.272765 -C 4.636035 2.462793 3.158615 -H 5.682106 2.193776 3.183949 -H 3.027877 1.081887 -2.150923 -H 4.708385 2.678036 -2.670907 -H 5.935895 1.873879 -1.693929 -H 3.442845 3.270260 -0.647679 -H 5.109674 3.836575 -0.410371 -H 5.679151 1.792999 0.851349 -C -2.771257 1.467692 2.798442 -C -3.730771 2.467964 2.556934 -C -3.571894 3.329645 1.514561 -C -2.451303 3.239459 0.658570 -C -1.479174 2.223744 0.895925 -C -1.676816 1.348282 1.985859 -C -0.358047 2.098666 0.050691 -C -0.196265 3.038716 -0.955309 -C -1.145439 4.037632 -1.207921 -C -2.250970 4.134444 -0.407020 -H -2.910135 0.792913 3.631454 -H -4.591454 2.547728 3.205743 -H -4.304039 4.102861 1.324317 -H -0.928110 0.585565 2.164914 -H -0.993184 4.765069 -1.990174 -H -2.976961 4.916401 -0.580780 -O 0.985792 2.907980 -1.686517 -C 1.158084 3.708940 -2.827551 -H 2.080675 3.371654 -3.300890 -H 1.258507 4.769969 -2.568585 -H 0.329886 3.587968 -3.534668 -H 0.173370 0.703645 -2.405833 -C 0.172980 -0.201845 -1.812199 -C -0.135073 -1.400510 -2.438103 -H -0.349013 -1.413402 -3.498217 -C -0.165605 -2.576481 -1.708051 -H -0.400803 -3.514299 -2.190361 -C 0.118030 -2.541379 -0.356049 -H 0.111721 -3.457473 0.219623 -C 0.440433 -1.348298 0.280754 -C 0.449778 -0.149812 -0.450202 -C 0.797921 -1.393899 1.746026 -H -0.075466 -1.652536 2.346864 -H 1.189320 -0.416568 2.080338 -H 1.561447 -2.153221 1.922287 -84 -0.003114 -Pd 1.455244 1.335679 0.503546 -H 3.378704 -4.153892 -0.612621 -C 4.013193 -3.409005 -0.157939 -C 5.189175 -3.771681 0.476838 -H 5.486912 -4.808171 0.532347 -C 5.985022 -2.804227 1.059052 -H 6.884605 -3.109382 1.570113 -C 5.643591 -1.457098 0.994676 -C 4.458915 -1.078011 0.359149 -C 3.654335 -2.078762 -0.193000 -H 2.725797 -1.782150 -0.666319 -P 3.645893 0.540353 0.093197 -S 6.711875 -0.249810 1.727783 -C 8.348146 -1.042609 1.675246 -H 8.446314 -1.784741 2.462536 -H 8.504297 -1.484345 0.695928 -H 9.062013 -0.241889 1.843521 -C 4.019794 0.864031 -1.736937 -C 4.865840 2.144409 -1.768346 -C 4.478466 2.966397 -0.546141 -C 4.634050 2.032820 0.659941 -C 4.608013 -0.326359 -2.421288 -C 5.929116 -0.711508 -2.214345 -H 6.568841 -0.121675 -1.573184 -C 6.432388 -1.854924 -2.804598 -H 7.460237 -2.141314 -2.631798 -C 5.623068 -2.638741 -3.609036 -H 6.016774 -3.535025 -4.065027 -C 4.306538 -2.268444 -3.819476 -H 3.665828 -2.876494 -4.441008 -C 3.804367 -1.122889 -3.229753 -H 2.770223 -0.847598 -3.383542 -C 3.989372 2.495639 1.932397 -C 2.632342 2.843822 1.933295 -H 2.083094 3.004143 0.974759 -C 1.976597 3.132778 3.122361 -H 0.926554 3.402342 3.107346 -C 2.671163 3.090896 4.322212 -H 2.160579 3.306388 5.249030 -C 4.019013 2.777126 4.324891 -H 4.565700 2.753133 5.256242 -C 4.671896 2.474622 3.139870 -H 5.716835 2.200913 3.153532 -H 3.032887 1.073963 -2.174264 -H 4.683418 2.696546 -2.692576 -H 5.929346 1.905675 -1.728731 -H 3.433831 3.278956 -0.658658 -H 5.098465 3.858081 -0.434698 -H 5.689796 1.810252 0.818353 -C -2.837578 1.392041 2.759260 -C -3.741076 2.448529 2.564423 -C -3.540697 3.340574 1.550367 -C -2.431059 3.225195 0.686331 -C -1.507366 2.158720 0.884502 -C -1.756323 1.250300 1.939543 -C -0.393772 2.009368 0.029340 -C -0.196377 2.973432 -0.951860 -C -1.107559 4.017134 -1.167781 -C -2.201427 4.141243 -0.353160 -H -3.009664 0.689776 3.562629 -H -4.593843 2.548048 3.220637 -H -4.233112 4.155890 1.390085 -H -1.057856 0.438256 2.084248 -H -0.927531 4.760365 -1.930450 -H -2.892163 4.959425 -0.496621 -O 0.969582 2.820480 -1.700319 -C 1.154993 3.640489 -2.825664 -H 2.055545 3.277359 -3.321660 -H 1.302488 4.690528 -2.545220 -H 0.311507 3.568769 -3.521353 -H 0.022223 0.721259 -2.417686 -C 0.066718 -0.176776 -1.816610 -C -0.193290 -1.388816 -2.436354 -H -0.412311 -1.412237 -3.495130 -C -0.173107 -2.561073 -1.703582 -H -0.372550 -3.510359 -2.179847 -C 0.117610 -2.505545 -0.353677 -H 0.155845 -3.418130 0.226618 -C 0.394254 -1.297820 0.278348 -C 0.349268 -0.100831 -0.457651 -C 0.769413 -1.341511 1.741363 -H -0.093905 -1.598743 2.356758 -H 1.174098 -0.366904 2.068824 -H 1.531865 -2.104053 1.906072 -84 -0.004021 -Pd 1.455490 1.328810 0.544561 -H 3.323858 -4.121159 -0.588909 -C 3.972740 -3.382257 -0.144758 -C 5.148942 -3.757749 0.480894 -H 5.432095 -4.798111 0.539758 -C 5.963928 -2.798654 1.049497 -H 6.863789 -3.113862 1.553145 -C 5.641301 -1.447104 0.979874 -C 4.456613 -1.055469 0.353809 -C 3.632820 -2.047970 -0.183956 -H 2.703413 -1.740171 -0.649320 -P 3.661193 0.570681 0.085260 -S 6.733858 -0.248843 1.691833 -C 8.355897 -1.070793 1.637402 -H 8.446939 -1.806283 2.431749 -H 8.497379 -1.525711 0.661905 -H 9.084761 -0.281060 1.792585 -C 4.048008 0.887283 -1.744358 -C 4.883711 2.173406 -1.776146 -C 4.496356 2.991209 -0.551200 -C 4.657539 2.054446 0.651691 -C 4.652072 -0.302841 -2.414630 -C 5.974143 -0.676138 -2.190956 -H 6.602083 -0.076376 -1.547292 -C 6.492570 -1.819976 -2.767187 -H 7.520858 -2.096988 -2.581691 -C 5.698045 -2.616381 -3.574129 -H 6.103604 -3.512859 -4.019190 -C 4.380885 -2.258103 -3.801130 -H 3.751792 -2.875889 -4.424924 -C 3.863532 -1.112061 -3.225381 -H 2.829048 -0.845824 -3.392961 -C 4.029397 2.522915 1.934388 -C 2.676293 2.879606 1.954398 -H 2.113589 3.024281 1.004065 -C 2.040710 3.178503 3.151658 -H 0.992192 3.453742 3.151788 -C 2.752694 3.138392 4.341153 -H 2.257712 3.362047 5.274562 -C 4.098034 2.815231 4.325201 -H 4.658702 2.792270 5.248190 -C 4.730153 2.502568 3.131540 -H 5.773495 2.222625 3.130520 -H 3.064102 1.085800 -2.191847 -H 4.695544 2.725283 -2.699276 -H 5.948868 1.941848 -1.739465 -H 3.450491 3.301246 -0.656691 -H 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0.915316 -C -1.517821 1.463567 2.070465 -C -0.249297 2.254777 0.119386 -C -0.167119 3.132982 -0.945918 -C -1.217563 3.997153 -1.286631 -C -2.363517 3.983883 -0.536146 -H -2.717991 0.869440 3.726313 -H -4.605647 2.329647 3.112672 -H -4.464660 3.780251 1.132401 -H -0.671058 0.831444 2.326043 -H -1.136465 4.674312 -2.125030 -H -3.181877 4.640795 -0.792177 -O 1.061447 3.100377 -1.609519 -C 1.201724 3.854880 -2.785884 -H 2.192049 3.626272 -3.181426 -H 1.138343 4.931395 -2.585941 -H 0.447308 3.582626 -3.532719 -H 0.407815 0.699521 -2.415800 -C 0.290638 -0.207543 -1.832945 -C -0.184410 -1.346914 -2.461398 -H -0.421777 -1.323172 -3.516225 -C -0.354780 -2.512854 -1.738554 -H -0.727099 -3.404392 -2.223256 -C -0.043715 -2.533198 -0.389833 -H -0.167028 -3.445835 0.178965 -C 0.440788 -1.397695 0.249537 -C 0.600103 -0.213580 -0.476828 -C 0.813698 -1.480053 1.710077 -H -0.049969 -1.771651 2.307719 -H 1.187127 -0.506952 2.074098 -H 1.594521 -2.227550 1.858806 -84 -0.000037 -Pd 1.497243 1.336970 0.419208 -H 3.488705 -4.187406 -0.648607 -C 4.102019 -3.437626 -0.173415 -C 5.274034 -3.788394 0.477201 -H 5.590200 -4.819830 0.522362 -C 6.038350 -2.816173 1.091260 -H 6.931585 -3.111537 1.618065 -C 5.672187 -1.474537 1.042059 -C 4.496088 -1.106988 0.383676 -C 3.718477 -2.113468 -0.197107 -H 2.791815 -1.828933 -0.681878 -P 3.666361 0.503417 0.125789 -S 6.698290 -0.266662 1.834198 -C 8.353120 -1.020853 1.775960 -H 8.476218 -1.749554 2.572657 -H 8.508636 -1.473477 0.801613 -H 9.050860 -0.202132 1.925010 -C 4.031888 0.852717 -1.701270 -C 4.924958 2.099948 -1.710584 -C 4.523994 2.935146 -0.502283 -C 4.636821 2.000759 0.708680 -C 4.563495 -0.338121 -2.430767 -C 5.872894 -0.776337 -2.259349 -H 6.544817 -0.231064 -1.611826 -C 6.325101 -1.916241 -2.894552 -H 7.344394 -2.244153 -2.748394 -C 5.475601 -2.643356 -3.709345 -H 5.829517 -3.537404 -4.200596 -C 4.170988 -2.220217 -3.885138 -H 3.499064 -2.784462 -4.514645 -C 3.719448 -1.078165 -3.250971 -H 2.693406 -0.763115 -3.377503 -C 3.956006 2.469396 1.960712 -C 2.595019 2.796634 1.923427 -H 2.070627 2.930508 0.945802 -C 1.907860 3.105409 3.088918 -H 0.855065 3.359284 3.043406 -C 2.575879 3.100490 4.304677 -H 2.041770 3.331936 5.213914 -C 3.926796 2.801335 4.346307 -H 4.451381 2.804097 5.290185 -C 4.611001 2.481160 3.184386 -H 5.658868 2.221389 3.228042 -H 3.046791 1.118859 -2.116376 -H 4.794564 2.653674 -2.642816 -H 5.977382 1.823842 -1.631220 -H 3.489469 3.272231 -0.639892 -H 5.160932 3.813419 -0.378458 -H 5.687265 1.778735 0.901101 -C -2.645315 1.512690 2.857380 -C -3.700059 2.386652 2.545683 -C -3.617769 3.202589 1.455896 -C -2.481106 3.184394 0.615901 -C -1.422435 2.279204 0.916281 -C -1.537030 1.459379 2.061321 -C -0.281977 2.226337 0.094199 -C -0.190200 3.117998 -0.957328 -C -1.210441 4.031488 -1.256709 -C -2.342716 4.049144 -0.485235 -H -2.722365 0.884348 3.733599 -H -4.574079 2.411434 3.181552 -H -4.423285 3.884129 1.219076 -H -0.707306 0.796176 2.291565 -H -1.113718 4.727696 -2.076674 -H -3.137660 4.747475 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-S 6.687167 -0.256961 1.810429 -C 8.340827 -1.013724 1.767352 -H 8.448549 -1.757285 2.552122 -H 8.513824 -1.447632 0.787447 -H 9.036269 -0.198850 1.944643 -C 4.017629 0.845600 -1.716046 -C 4.893814 2.104842 -1.733652 -C 4.495253 2.936735 -0.522292 -C 4.621859 2.004909 0.688796 -C 4.569306 -0.344229 -2.430971 -C 5.883598 -0.762514 -2.247555 -H 6.543315 -0.200873 -1.601459 -C 6.355837 -1.903094 -2.868367 -H 7.378879 -2.214958 -2.712710 -C 5.521076 -2.651349 -3.681130 -H 5.890377 -3.545649 -4.161055 -C 4.210093 -2.247811 -3.869075 -H 3.549152 -2.827666 -4.496619 -C 3.739100 -1.104235 -3.248373 -H 2.709468 -0.803829 -3.383688 -C 3.946367 2.468428 1.944242 -C 2.587175 2.801626 1.912267 -H 2.060324 2.958057 0.938312 -C 1.902229 3.095208 3.084160 -H 0.850165 3.354215 3.043637 -C 2.571603 3.070195 4.299367 -H 2.039641 3.289030 5.213198 -C 3.921160 2.768212 4.333938 -H 4.447873 2.756414 5.276787 -C 4.601958 2.462385 3.166190 -H 5.648817 2.198560 3.204561 -H 3.031310 1.091767 -2.138077 -H 4.745430 2.657116 -2.663976 -H 5.950564 1.842520 -1.667125 -H 3.457278 3.264536 -0.654539 -H 5.125388 3.820367 -0.403321 -H 5.674197 1.786918 0.873586 -C -2.687263 1.513588 2.843846 -C -3.699714 2.450963 2.566407 -C -3.586318 3.288634 1.495419 -C -2.463407 3.231593 0.643969 -C -1.446276 2.269096 0.909608 -C -1.590840 1.425008 2.033013 -C -0.320836 2.176821 0.069347 -C -0.200482 3.092584 -0.960511 -C -1.178706 4.056260 -1.229309 -C -2.295252 4.114628 -0.437859 -H -2.788151 0.865471 3.703349 -H -4.564377 2.505481 3.212823 -H -4.357703 4.016570 1.283322 -H -0.795299 0.714728 2.236052 -H -1.054126 4.772043 -2.027811 -H -3.054455 4.859750 -0.629763 -O 0.996181 2.995980 -1.673761 -C 1.148898 3.779487 -2.829712 -H 2.094003 3.476960 -3.282213 -H 1.194896 4.849374 -2.592103 -H 0.338152 3.604478 -3.545954 -H 0.306562 0.686274 -2.408887 -C 0.254344 -0.221855 -1.819480 -C -0.121125 -1.399057 -2.446607 -H -0.339587 -1.400432 -3.505856 -C -0.211866 -2.570461 -1.719203 -H -0.500938 -3.491630 -2.204544 -C 0.076926 -2.557446 -0.364734 -H 0.019035 -3.473720 0.207807 -C 0.464345 -1.385757 0.274146 -C 0.537786 -0.192661 -0.455436 -C 0.815647 -1.438994 1.740815 -H -0.064888 -1.690569 2.333635 -H 1.209854 -0.466120 2.083968 -H 1.571806 -2.204565 1.921204 -84 -0.001718 -Pd 1.462356 1.340841 0.468637 -H 3.429481 -4.175823 -0.634870 -C 4.051145 -3.427682 -0.168292 -C 5.223587 -3.782592 0.476672 -H 5.531682 -4.816211 0.527585 -C 6.001728 -2.811228 1.075862 -H 6.898453 -3.109689 1.595804 -C 5.646235 -1.467220 1.018062 -C 4.466133 -1.095938 0.369216 -C 3.678457 -2.101552 -0.198777 -H 2.752295 -1.812736 -0.680632 -P 3.641795 0.517038 0.105193 -S 6.691913 -0.257378 1.780293 -C 8.342538 -1.018321 1.703157 -H 8.458528 -1.775636 2.473375 -H 8.501426 -1.435979 0.713775 -H 9.042579 -0.208545 1.885617 -C 4.010292 0.848930 -1.724500 -C 4.869607 2.120057 -1.750666 -C 4.477650 2.946659 -0.533453 -C 4.620673 2.014614 0.675556 -C 4.582124 -0.341228 -2.423812 -C 5.901215 -0.741593 -2.228909 -H 6.550923 -0.164726 -1.585891 -C 6.389900 -1.883928 -2.834208 -H 7.415814 -2.182205 -2.670392 -C 5.567985 -2.651262 -3.642038 -H 5.950297 -3.546530 -4.109630 -C 4.253497 -2.265767 -3.840976 -H 3.603159 -2.860990 -4.464970 -C 3.765673 -1.121250 -3.236250 -H 2.733295 -0.834716 -3.380541 -C 3.958947 2.476605 1.939388 -C 2.600908 2.816597 1.922202 -H 2.063823 2.980660 0.955839 -C 1.928018 3.103537 3.102235 -H 0.876720 3.367159 3.072808 -C 2.607322 3.067326 4.310917 -H 2.083740 3.281123 5.230697 -C 3.956144 2.761439 4.331488 -H 4.490921 2.741701 5.269686 -C 4.625953 2.461069 3.155547 -H 5.672121 2.192920 3.183043 -H 3.022690 1.074929 -2.154102 -H 4.700973 2.672314 -2.677478 -H 5.930382 1.871176 -1.700485 -H 3.435768 3.265655 -0.655565 -H 5.101803 3.835164 -0.419262 -H 5.674994 1.795261 0.846838 -C -2.758690 1.474696 2.807742 -C -3.719951 2.469182 2.566213 -C -3.566571 3.331322 1.518636 -C -2.449875 3.242745 0.659557 -C -1.478200 2.229163 0.896680 -C -1.670388 1.357089 1.992592 -C -0.359836 2.101997 0.048130 -C -0.201968 3.042447 -0.956721 -C -1.146430 4.046433 -1.207587 -C -2.251383 4.140266 -0.403900 -H -2.892090 0.802535 3.643650 -H -4.578654 2.548062 3.217929 -H -4.300991 4.102479 1.329697 -H -0.918139 0.597946 2.171522 -H -0.992101 4.775918 -1.988340 -H -2.977306 4.922767 -0.573126 -O 0.982869 2.915023 -1.685645 -C 1.157240 3.717515 -2.825016 -H 2.081825 3.382290 -3.295922 -H 1.255232 4.778368 -2.564566 -H 0.331492 3.595974 -3.534788 -H 0.186612 0.706189 -2.403560 -C 0.183596 -0.200049 -1.811371 -C -0.126023 -1.397315 -2.439883 -H -0.338026 -1.408516 -3.500481 -C -0.159195 -2.573249 -1.712893 -H -0.394461 -3.510039 -2.197476 -C 0.122397 -2.540847 -0.360712 -H 0.114499 -3.458144 0.213330 -C 0.445935 -1.348532 0.278414 -C 0.456846 -0.150489 -0.449253 -C 0.800445 -1.395129 1.744969 -H -0.075187 -1.651130 2.342769 -H 1.193504 -0.419707 2.082045 -H 1.560612 -2.156707 1.923173 -84 -0.003041 -Pd 1.456255 1.334015 0.496455 -H 3.386599 -4.154346 -0.610324 -C 4.020269 -3.408320 -0.157268 -C 5.195619 -3.767861 0.474727 -H 5.494585 -4.803727 0.530732 -C 5.991130 -2.799516 1.053754 -H 6.891670 -3.103435 1.563047 -C 5.648129 -1.453807 0.988705 -C 4.462311 -1.079308 0.356702 -C 3.659948 -2.081090 -0.192508 -H 2.730697 -1.786625 -0.664815 -P 3.644955 0.536058 0.090231 -S 6.714739 -0.241789 1.715468 -C 8.347868 -1.042140 1.700147 -H 8.430663 -1.771776 2.500926 -H 8.517520 -1.499710 0.730327 -H 9.062294 -0.241409 1.866446 -C 4.013553 0.856773 -1.741290 -C 4.856466 2.138746 -1.777967 -C 4.470563 2.962496 -0.556559 -C 4.630553 2.032270 0.651507 -C 4.602885 -0.333961 -2.423792 -C 5.925070 -0.715271 -2.219650 -H 6.565213 -0.122157 -1.582119 -C 6.429140 -1.858698 -2.807863 -H 7.458100 -2.141958 -2.637174 -C 5.619674 -2.646642 -3.607421 -H 6.014241 -3.543306 -4.061907 -C 4.301914 -2.280293 -3.815066 -H 3.660812 -2.891686 -4.432899 -C 3.798852 -1.134564 -3.227312 -H 2.763608 -0.862218 -3.378759 -C 3.984563 2.495056 1.923744 -C 2.628480 2.841981 1.922743 -H 2.080033 3.005661 0.963873 -C 1.971277 3.128053 3.111056 -H 0.921096 3.397190 3.094421 -C 2.663872 3.084117 4.312532 -H 2.151696 3.297081 5.238835 -C 4.010316 2.771895 4.317089 -H 4.555152 2.746581 5.249204 -C 4.665302 2.472150 3.133023 -H 5.710538 2.199039 3.147969 -H 3.025058 1.063049 -2.177092 -H 4.669434 2.688635 -2.702587 -H 5.920608 1.902550 -1.741673 -H 3.424928 3.272213 -0.668044 -H 5.088584 3.855936 -0.448515 -H 5.687135 1.813155 0.809098 -C -2.822810 1.403581 2.777867 -C -3.733653 2.452007 2.576499 -C -3.539926 3.340644 1.553103 -C -2.431707 3.224991 0.687424 -C -1.506086 2.162729 0.889906 -C -1.744747 1.262967 1.955561 -C -0.395235 2.011315 0.030679 -C -0.206228 2.974252 -0.950000 -C -1.110624 4.020048 -1.168531 -C -2.203426 4.140974 -0.351963 -H -2.986782 0.707538 3.588443 -H -4.585509 2.551435 3.234564 -H -4.236544 4.151808 1.389272 -H -1.036982 0.459883 2.107298 -H -0.927655 4.763540 -1.929530 -H -2.894550 4.959326 -0.492332 -O 0.964551 2.826576 -1.695062 -C 1.152489 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-4.782224 0.554840 -C 5.950394 -2.794545 1.050304 -H 6.846935 -3.128420 1.548296 -C 5.661248 -1.437279 0.975563 -C 4.485062 -1.017735 0.356784 -C 3.628688 -1.990716 -0.166330 -H 2.700901 -1.658427 -0.622112 -P 3.728738 0.624818 0.085557 -S 6.786947 -0.261792 1.671888 -C 8.398417 -1.095973 1.531619 -H 8.506379 -1.866216 2.289997 -H 8.504431 -1.510208 0.533736 -H 9.140408 -0.320727 1.697254 -C 4.133216 0.926490 -1.744194 -C 4.960527 2.217980 -1.781680 -C 4.583035 3.034464 -0.552228 -C 4.754059 2.093328 0.644284 -C 4.751850 -0.266572 -2.393232 -C 6.070818 -0.629688 -2.146644 -H 6.684163 -0.019188 -1.499503 -C 6.604526 -1.775386 -2.702952 -H 7.631573 -2.044267 -2.499412 -C 5.827682 -2.584921 -3.513699 -H 6.244826 -3.483357 -3.943898 -C 4.513420 -2.236944 -3.763797 -H 3.897534 -2.864528 -4.391241 -C 3.981496 -1.088578 -3.207365 -H 2.948331 -0.829893 -3.394677 -C 4.170306 2.574930 1.937784 -C 2.820986 2.944988 2.004783 -H 2.223721 3.056638 1.074297 -C 2.233080 3.262779 3.221370 -H 1.187144 3.542853 3.259520 -C 2.989756 3.233357 4.382438 -H 2.532941 3.473205 5.331387 -C 4.331767 2.897762 4.319354 -H 4.926976 2.882541 5.220753 -C 4.914518 2.563424 3.107835 -H 5.955089 2.275333 3.071824 -H 3.155438 1.112224 -2.203607 -H 4.764962 2.768530 -2.704406 -H 6.026945 1.991442 -1.751407 -H 3.537862 3.348707 -0.639705 -H 5.207636 3.923159 -0.445036 -H 5.809652 1.850227 0.770845 -C -3.157250 1.013157 2.512338 -C -3.873656 2.220907 2.466219 -C -3.494517 3.188196 1.584627 -C -2.379596 3.007084 0.737284 -C -1.609628 1.804534 0.818303 -C -2.068180 0.812401 1.707652 -C -0.469675 1.647501 -0.030793 -C -0.124699 2.683640 -0.930766 -C -0.967359 3.795761 -1.048671 -C -2.043378 3.974859 -0.218853 -H -3.475960 0.232539 3.188924 -H -4.727321 2.365966 3.112791 -H -4.046638 4.114692 1.510180 -H -1.559403 -0.129715 1.747098 -H -0.742803 4.556721 -1.782232 -H -2.653579 4.861385 -0.312247 -O 0.992454 2.478384 -1.713461 -C 1.203866 3.336662 -2.805390 -H 2.053402 2.926951 -3.351438 -H 1.447491 4.355386 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'3.10' and extra == 'core' + - tomli>=2.0.1 ; python_full_version < '3.11' and extra == 'core' + - importlib-resources>=5.10.2 ; python_full_version < '3.9' and extra == 'core' - sphinx>=3.5 ; extra == 'doc' - jaraco-packaging>=9.3 ; extra == 'doc' - rst-linker>=1.9 ; extra == 'doc' @@ -3751,7 +3751,7 @@ packages: - pyproject-hooks!=1.1 ; extra == 'test' - jaraco-test ; extra == 'test' - pytest-ruff<0.4 ; platform_system == 'Windows' and extra == 'test' - - jaraco-develop>=7.21 ; (python_version >= '3.9' and sys_platform != 'cygwin') and extra == 'test' + - jaraco-develop>=7.21 ; python_full_version >= '3.9' and sys_platform != 'cygwin' and extra == 'test' - pytest-ruff>=0.2.1 ; sys_platform != 'cygwin' and extra == 'test' - pytest-perf ; sys_platform != 'cygwin' and extra == 'test' - pytest-ruff>=0.3.2 ; sys_platform != 'cygwin' and extra == 'test' @@ -3813,7 +3813,7 @@ packages: - imagesize>=1.3 - requests>=2.30.0 - packaging>=23.0 - - tomli>=2 ; python_version < '3.11' + - tomli>=2 ; python_full_version < '3.11' - colorama>=0.4.6 ; sys_platform == 'win32' - sphinxcontrib-websupport ; extra == 'docs' - flake8>=6.0 ; extra == 'lint' @@ -4172,7 +4172,7 @@ packages: url: https://files.pythonhosted.org/packages/fd/84/fd2ba7aafacbad3c4201d395674fc6348826569da3c0937e75505ead3528/wcwidth-0.2.13-py2.py3-none-any.whl sha256: 3da69048e4540d84af32131829ff948f1e022c1c6bdb8d6102117aac784f6859 requires_dist: - - backports-functools-lru-cache>=1.2.1 ; python_version < '3.2' + - backports-functools-lru-cache>=1.2.1 ; python_full_version < '3.2' - kind: pypi name: webcolors version: 24.6.0 @@ -4270,5 +4270,5 @@ packages: - big-o ; extra == 'test' - pytest-ignore-flaky ; extra == 'test' - jaraco-test ; extra == 'test' - - importlib-resources ; python_version < '3.9' and extra == 'test' + - importlib-resources ; python_full_version < '3.9' and extra == 'test' requires_python: '>=3.8' diff --git a/pyproject.toml b/pyproject.toml index 7eebc0e..f53de31 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -72,3 +72,5 @@ vscode = { features = ["vscode"], solve-group = "default" } [tool.pixi.tasks] suzuki_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/suzuki" } dppe_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/dppe" } +replace_dppe_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/dppe" } +replace_suzuki_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/suzuki" }