OpenScientificCodeRegistry/Database
Open Scientific Code Registry (OSCR): the authors' scripts The code published by the authors of open-access neuroscience papers, as found and verified by Open Scientific Code Registry (OSCR). Each file is here exactly as it is at the source, at the verified commit, under the license of its repository. 421,275 unique files (3,782 MB of text) from 8,849 repositories, in 24 Parquet block(s). Only files whose repository's license allows redistribution, confirmed by the repository's… See the full description on the dataset page: https://huggingface.co/datasets/OpenScientificCodeRegistry/Database.
05.6k
1{2 "format": "oscr-script-manifest/1",3 "repository": "github.com/dralgroup/mlatom",4 "url": "https://github.com/dralgroup/mlatom",5 "host": "github.com",6 "commit": "a27ed91a6716daca0ce1d0c0f11716c6157464fc",7 "license": "Apache-2.0",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11 {12 "path": "LICENSE",13 "sha256": "cca9ccbb82a3805ea78ed31663ccc3b832f86af52f8d3fef642664a618ba9b5c",14 "language": "License",15 "lines": 203,16 "truncated": false,17 "block": 6,18 "row": 207619 },20 {21 "path": "README.md",22 "sha256": "c9356964349061d08ca66e56eb52a2790db25c4744527f32196a139169683997",23 "language": "Text",24 "lines": 137,25 "truncated": false,26 "block": 8,27 "row": 1066828 },29 {30 "path": "mlatom/EEEDDDD.py",31 "sha256": "6d5044b3aeb4ef1ef4dcba6b38db5eea8e61576040f5a88d51159e788515e761",32 "language": "Python",33 "lines": 961,34 "truncated": false,35 "block": 7,36 "row": 1178037 },38 {39 "path": "mlatom/EEEDDDD_descriptor.py",40 "sha256": "1bd1f04764899316aa59f64b7a961f872be1fc797ea11328ddf6e9a2450ac154",41 "language": "Python",42 "lines": 129,43 "truncated": false,44 "block": 6,45 "row": 3989546 },47 {48 "path": "mlatom/EEEDDDD_nn.py",49 "sha256": "16f5303c60e4b6ad8cb7324bb5c92d2778c8f3eb08109f8db1eab2962eabbb6b",50 "language": "Python",51 "lines": 175,52 "truncated": false,53 "block": 6,54 "row": 4403755 },56 {57 "path": "mlatom/GICnet.py",58 "sha256": "bb632c34de7477eca52cd76d4acad1c4574023b19e95a30fe948b052efa1b342",59 "language": "Python",60 "lines": 965,61 "truncated": false,62 "block": 7,63 "row": 1167464 },65 {66 "path": "mlatom/MLTPA.py",67 "sha256": "6b9da234f5c46145376a03e0628d4a5e67c5ceeac5ee1a2c8747c1e141546a5f",68 "language": "Python",69 "lines": 493,70 "truncated": false,71 "block": 7,72 "row": 869473 },74 {75 "path": "mlatom/ML_NEA.py",76 "sha256": "5db5b55aeca17b1de4339c4060aedc50e14e42d698c987311fdc5914faeb831e",77 "language": "Python",78 "lines": 2726,79 "truncated": false,80 "block": 8,81 "row": 111482 },83 {84 "path": "mlatom/MLatom.py",85 "sha256": "c7713b33103882e701895945cb510545feb6a69a08d3b97c27eb034339018584",86 "language": "Python",87 "lines": 198,88 "truncated": false,89 "block": 7,90 "row": 230291 },92 {93 "path": "mlatom/MLatomF_src/A_KRR.f90",94 "sha256": "5cd842c4265af75b228a72e3822f9023f303bc0a9297cfb0a27688f506c0804b",95 "language": "Fortran",96 "lines": 1577,97 "truncated": false,98 "block": 5,99 "row": 10157100 },101 {102 "path": "mlatom/MLatomF_src/A_KRR_kernel.f90",103 "sha256": "b92ba37628bd72110c6d82ad913d1368c8411fba7fc203a085f969c4f5e8037c",104 "language": "Fortran",105 "lines": 2076,106 "truncated": false,107 "block": 5,108 "row": 10160109 },110 {111 "path": "mlatom/MLatomF_src/D_CoulombMatrix.f90",112 "sha256": "7921a2c2079f5a6787dfcad9c758a746b47609b16ec54570dea415d58b5a1f29",113 "language": "Fortran",114 "lines": 175,115 "truncated": false,116 "block": 5,117 "row": 10140118 },119 {120 "path": "mlatom/MLatomF_src/D_ID.f90",121 "sha256": "340267fc49c51f9135ee487ee027bd82b0770a27c99113bab33467b0f6076a82",122 "language": "Fortran",123 "lines": 41,124 "truncated": false,125 "block": 5,126 "row": 10125127 },128 {129 "path": "mlatom/MLatomF_src/D_rel2eq.f90",130 "sha256": "038443cd893dc33a6bc0c9fe71f96d2f78588fcecb30640f15cd90d0e6295b5b",131 "language": "Fortran",132 "lines": 358,133 "truncated": false,134 "block": 5,135 "row": 10146136 },137 {138 "path": "mlatom/MLatomF_src/MLatomF.f90",139 "sha256": "6e00942ae910c5a698f905cf048b4647e6cab0a616000342a6c1dbb151fd1202",140 "language": "Fortran",141 "lines": 150,142 "truncated": false,143 "block": 5,144 "row": 10143145 },146 {147 "path": "mlatom/MLatomF_src/MLatomFInfo.f90",148 "sha256": "697d12cc2d13ba0e194b11ec9f036ea71c363702eb6286cf39ceaac59d43646a",149 "language": "Fortran",150 "lines": 27,151 "truncated": false,152 "block": 5,153 "row": 10124154 },155 {156 "path": "mlatom/MLatomF_src/MLmodel.f90",157 "sha256": "1caef4f3b6f8857bb8b83cf1e782710b3e2cc06d4a8619d96215d05a65ba2817",158 "language": "Fortran",159 "lines": 971,160 "truncated": false,161 "block": 5,162 "row": 10156163 },164 {165 "path": "mlatom/MLatomF_src/analyze.f90",166 "sha256": "f7a531d314f29485e1ec49153bc427e90031405e72f5e7d5d7ef9bb1849c4888",167 "language": "Fortran",168 "lines": 67,169 "truncated": false,170 "block": 5,171 "row": 10130172 },173 {174 "path": "mlatom/MLatomF_src/constants.f90",175 "sha256": "e6d50e3c17b7a5b3755a0403b841437128918f38c45f3eb6cb9ccf7a9e50fec3",176 "language": "Fortran",177 "lines": 17,178 "truncated": false,179 "block": 5,180 "row": 10120181 },182 {183 "path": "mlatom/MLatomF_src/cs.cpp",184 "sha256": "cd8c2e088e6c51fd18ac24880f6df995770d4f41d9e7980d55edaab52335ae67",185 "language": "C++",186 "lines": 71,187 "truncated": false,188 "block": 5,189 "row": 2375190 },191 {192 "path": "mlatom/MLatomF_src/dataset.f90",193 "sha256": "4ae915627a84ab083c1ce87784e6d680860e064a89fb3756a2f44228d1bd2fe8",194 "language": "Fortran",195 "lines": 2099,196 "truncated": false,197 "block": 5,198 "row": 10158199 },200 {201 "path": "mlatom/MLatomF_src/mathUtils.f90",202 "sha256": "c4e820987be38c074c27e01a8d5fd9dddf95f0237577705e0b28aaf8665315d5",203 "language": "Fortran",204 "lines": 761,205 "truncated": false,206 "block": 5,207 "row": 10155208 },209 {210 "path": "mlatom/MLatomF_src/molDescr.f90",211 "sha256": "a132822dac9c294cc97562aaedab2b98322810c51e8abe035c6f43e9273c8f5b",212 "language": "Fortran",213 "lines": 467,214 "truncated": false,215 "block": 5,216 "row": 10150217 },218 {219 "path": "mlatom/MLatomF_src/optionsModule.f90",220 "sha256": "2f7f337069e34851c5b08c090b7dcb424745eaa3179e7d9d7d4d79f5c7de3443",221 "language": "Fortran",222 "lines": 1383,223 "truncated": false,224 "block": 5,225 "row": 10159226 },227 {228 "path": "mlatom/MLatomF_src/precision.f90",229 "sha256": "aa1f4763dcd0f0e93ba6359e9f62b50d670b98ed875d582acfa7a6240fa653a1",230 "language": "Fortran",231 "lines": 11,232 "truncated": false,233 "block": 5,234 "row": 10114235 },236 {237 "path": "mlatom/MLatomF_src/recover.sh",238 "sha256": "564c21ea7daf762fdceaa646a1b9f4c6b7679bd457eaef8bfbc1e9d488127b8d",239 "language": "Shell",240 "lines": 33,241 "truncated": false,242 "block": 8,243 "row": 7602244 },245 {246 "path": "mlatom/MLatomF_src/sampling.f90",247 "sha256": "b8a78130bdabea001cc767256971bb50336bc89a224529028a913ac0862e35e0",248 "language": "Fortran",249 "lines": 126,250 "truncated": false,251 "block": 5,252 "row": 10136253 },254 {255 "path": "mlatom/MLatomF_src/statistics.f90",256 "sha256": "28d7a68f7fd37d8e0577ff89a8fab8a30111a4979f0b2158a9e61b9a7647f0d0",257 "language": "Fortran",258 "lines": 608,259 "truncated": false,260 "block": 5,261 "row": 10153262 },263 {264 "path": "mlatom/MLatomF_src/stopper.f90",265 "sha256": "6b674d9185e541b1d4df63d87e655f4ebe3beea0e109c0e395249b2110300712",266 "language": "Fortran",267 "lines": 24,268 "truncated": false,269 "block": 5,270 "row": 10117271 },272 {273 "path": "mlatom/MLatomF_src/strings.f90",274 "sha256": "908dddcc84e55d067d6eee2cda74bf239934961bab8b2a3a1b396e04d937ecfe",275 "language": "Fortran",276 "lines": 87,277 "truncated": false,278 "block": 5,279 "row": 10131280 },281 {282 "path": "mlatom/MLatomF_src/timing.f90",283 "sha256": "892e7e2252bca3d3ff03e76d9e1f1da29b021f5223525a75c243671396fc5c8c",284 "language": "Fortran",285 "lines": 49,286 "truncated": false,287 "block": 5,288 "row": 10126289 },290 {291 "path": "mlatom/MLatomF_src/types.f90",292 "sha256": "12c7e9a442c56af9264420fb96df568773ca965f53372cbeca7b3bbbe16f3c53",293 "language": "Fortran",294 "lines": 19,295 "truncated": false,296 "block": 5,297 "row": 10118298 },299 {300 "path": "mlatom/MLtasks.py",301 "sha256": "f6bea9c632bc87a3a0aa6c3f8afb67018c9bb76b3d6993e58dd0ba2284df458d",302 "language": "Python",303 "lines": 1210,304 "truncated": false,305 "block": 8,306 "row": 565307 },308 {309 "path": "mlatom/__init__.py",310 "sha256": "75ea773b7842668c1d3d9337878a38e089eb15f24649e271b2f0c149e116965c",311 "language": "Python",312 "lines": 39,313 "truncated": false,314 "block": 6,315 "row": 30540316 },317 {318 "path": "mlatom/_update_check.py",319 "sha256": "4e5dbb54c89c56015e5b7098262c1a4f79a35a98995f347fe8b878e329e3b3ae",320 "language": "Python",321 "lines": 151,322 "truncated": false,323 "block": 6,324 "row": 41896325 },326 {327 "path": "mlatom/_version.py",328 "sha256": "cdde97819d1cc8edbb3546e76cbf48256df0f493cd96ce9f06309cbd7835eb4f",329 "language": "Python",330 "lines": 67,331 "truncated": false,332 "block": 6,333 "row": 33990334 },335 {336 "path": "mlatom/_version_static.py",337 "sha256": "e7acf9b80dd066d29528daa3e5c58a91f382801d349fa0cbb93778332a25e590",338 "language": "Python",339 "lines": 13,340 "truncated": false,341 "block": 6,342 "row": 23423343 },344 {345 "path": "mlatom/addons/aiqm3/aiqm3.py",346 "sha256": "e20d7488e3c2d987f09a4f7690c3b20b1acdeb16d3371221affedcdff74d475e",347 "language": "Python",348 "lines": 98,349 "truncated": false,350 "block": 6,351 "row": 38922352 },353 {354 "path": "mlatom/addons/omnip2x/omnip2x.py",355 "sha256": "f1e18d15ccf34108d84e9a0b85bc8c00e7fdca03ac35448e84114f51c3cb18d8",356 "language": "Python",357 "lines": 349,358 "truncated": false,359 "block": 7,360 "row": 7035361 },362 {363 "path": "mlatom/addons/omnip2x/re_state_input_net.py",364 "sha256": "c9d20a77dcf1f7025f23f03624dbafe2b7fb85463916a70792ca39381bf3cad2",365 "language": "Python",366 "lines": 30,367 "truncated": false,368 "block": 6,369 "row": 26577370 },371 {372 "path": "mlatom/addons/omnip2x/vecmsani.py",373 "sha256": "f76a89e170096b001c175c9f71c3d6989bc4f86fdaf26d217f0f984a82061b58",374 "language": "Python",375 "lines": 1010,376 "truncated": false,377 "block": 8,378 "row": 551379 },380 {381 "path": "mlatom/addons/uaiqm/uaiqm.py",382 "sha256": "c318da3dcc1af8d0464f1bf478fab3112ffab7bf2889f6c9f9aec40f8916f590",383 "language": "Python",384 "lines": 71,385 "truncated": false,386 "block": 6,387 "row": 36358388 },389 {390 "path": "mlatom/aiqm1.py",391 "sha256": "cce4b2ff46712e5f7daf8d2cea06b9b3414f8e00fae85e5352cd993a16f9ebb7",392 "language": "Python",393 "lines": 877,394 "truncated": false,395 "block": 7,396 "row": 11498397 },398 {399 "path": "mlatom/aiqm2.py",400 "sha256": "5652f8ba83784421f08e17300d35c5d7cc5036806a1687ca7328cde0b7d20aa5",401 "language": "Python",402 "lines": 546,403 "truncated": false,404 "block": 7,405 "row": 9548406 },407 {408 "path": "mlatom/al.py",409 "sha256": "b804e3c881b0922a72e43e2efe84629c140e33233742b590113a1c3b6fafba2d",410 "language": "Python",411 "lines": 807,412 "truncated": false,413 "block": 7,414 "row": 11854415 },416 {417 "path": "mlatom/al_utils.py",418 "sha256": "bc8ab1355aeb15683a939c39c1b475a81641a1294bb83326514296a7a2439fa1",419 "language": "Python",420 "lines": 2507,421 "truncated": false,422 "block": 8,423 "row": 1109424 },425 {426 "path": "mlatom/args_class.py",427 "sha256": "cd0e63821838ce52fb4cc99f3597391e6c92af7d8b83ea5940ac22cdc8ae08d8",428 "language": "Python",429 "lines": 784,430 "truncated": false,431 "block": 7,432 "row": 10813433 },434 {435 "path": "mlatom/ccsdtstarcbs.py",436 "sha256": "447b7a5a0bb3a18ca0a29b20bdf0f162a01657cc913847db800cdd35702cf4a3",437 "language": "Python",438 "lines": 125,439 "truncated": false,440 "block": 6,441 "row": 42047442 },443 {444 "path": "mlatom/ciopt.py",445 "sha256": "285c7439a84d417c0c8ebea23083615154fb436b16596b247ca3d7b588ee3db6",446 "language": "Python",447 "lines": 171,448 "truncated": false,449 "block": 7,450 "row": 896451 },452 {453 "path": "mlatom/composite_methods.py",454 "sha256": "54e7e5ec6903074a5e021cac9701c156c32ebe20a305557f036215e79f2d4e3a",455 "language": "Python",456 "lines": 99,457 "truncated": false,458 "block": 6,459 "row": 40678460 },461 {462 "path": "mlatom/constants.py",463 "sha256": "b43424eb1c52b4cffaf43ef8843e90333cb8f017c6758df7c30884416f48711b",464 "language": "Python",465 "lines": 62,466 "truncated": false,467 "block": 6,468 "row": 35359469 },470 {471 "path": "mlatom/conversions.py",472 "sha256": "661c6972244715646474523509fd5e50500a4b068eec84a4b0dc79c3faa913ed",473 "language": "Python",474 "lines": 53,475 "truncated": false,476 "block": 6,477 "row": 30260478 },479 {480 "path": "mlatom/data.py",481 "sha256": "f9a1b62a0e3d8e9826e0019874a68a318431d1ef20c38a4cc8f20b8205f8084a",482 "language": "Python",483 "lines": 4286,484 "truncated": true,485 "block": 8,486 "row": 1205487 },488 {489 "path": "mlatom/decorators.py",490 "sha256": "7b8db7398502bcfceb950c33233c7e09b8f86c64d13e05ef9dda98e38bb2f44d",491 "language": "Python",492 "lines": 61,493 "truncated": false,494 "block": 6,495 "row": 31113496 },497 {498 "path": "mlatom/delta_learning.py",499 "sha256": "326e8dd3ebe97ff8ce119ce39088e747adcf27464e249848f42e3e224956624a",500 "language": "Python",501 "lines": 482,502 "truncated": false,503 "block": 7,504 "row": 8773505 },506 {507 "path": "mlatom/dens.py",508 "sha256": "a2078fc16fcb534dca998612de8a3adcb6b69b07e7be1e88130a90374bc52245",509 "language": "Python",510 "lines": 110,511 "truncated": false,512 "block": 7,513 "row": 8881514 },515 {516 "path": "mlatom/dispersion.py",517 "sha256": "d147be5ed8ef73c1535a1f0c0a0cd68bfa840b4e96cda2b758944dd26bc40ca4",518 "language": "Python",519 "lines": 322,520 "truncated": false,521 "block": 7,522 "row": 5762523 },524 {525 "path": "mlatom/doc.py",526 "sha256": "acc1541f5a3c17a007ca528c765678673a8744e76baf7724eca60b2e1244ee06",527 "language": "Python",528 "lines": 961,529 "truncated": false,530 "block": 8,531 "row": 65532 },533 {534 "path": "mlatom/fortran/KREG.f90",535 "sha256": "d1f920780bb9bf923bcce5bbea8ac54329c1414bdcd75a0cd8ecdd77497c6f26",536 "language": "Fortran",537 "lines": 696,538 "truncated": false,539 "block": 5,540 "row": 10154541 },542 {543 "path": "mlatom/fortran/compile.py",544 "sha256": "0a63cc98f21e8e00ab83d51799e6497127744c130fa75e367cc01eb4e99947f9",545 "language": "Python",546 "lines": 12,547 "truncated": false,548 "block": 6,549 "row": 26384550 },551 {552 "path": "mlatom/fortran/mathUtils.f90",553 "sha256": "a21b0ab13108ae0b75f8c192ac1623235f558bf70c16d2a51522a9c2a1f6510f",554 "language": "Fortran",555 "lines": 189,556 "truncated": false,557 "block": 5,558 "row": 10141559 },560 {561 "path": "mlatom/fortran/stopper.f90",562 "sha256": "3604e4f66a0ce7ee464e5a9309f004831a614585163e94a7e0a9644994c320e6",563 "language": "Fortran",564 "lines": 24,565 "truncated": false,566 "block": 5,567 "row": 10115568 },569 {570 "path": "mlatom/functionsGICnet.py",571 "sha256": "3e757067f409874d9828374da251c00ae99d03c531fefe0ede80849dbb3bf33e",572 "language": "Python",573 "lines": 976,574 "truncated": false,575 "block": 7,576 "row": 10987577 },578 {579 "path": "mlatom/gap_md.py",580 "sha256": "cd1551982d48211aebacccd58720c5d6aafc7c8a9a1c1219667e46cacdcdaa61",581 "language": "Python",582 "lines": 157,583 "truncated": false,584 "block": 7,585 "row": 946586 },587 {588 "path": "mlatom/gen_ts_methods.py",589 "sha256": "397908b802511038f12b22ee9240312b9819dc6a8e4852bb5c8262a29d86ac90",590 "language": "Python",591 "lines": 100,592 "truncated": false,593 "block": 6,594 "row": 39080595 },596 {597 "path": "mlatom/header.py",598 "sha256": "dca155e0d9981363ad5e7d1638c48314eb5f6621d761de8530c3a0a4846c7535",599 "language": "Python",600 "lines": 290,601 "truncated": false,602 "block": 7,603 "row": 5742604 },605 {606 "path": "mlatom/initial_conditions.py",607 "sha256": "5d0474e9282dcc8280d55bf0eab87d905ea306db8d85d2c36c070cbd51fa1056",608 "language": "Python",609 "lines": 805,610 "truncated": false,611 "block": 7,612 "row": 11501613 },614 {615 "path": "mlatom/interface_MLatomF.py",616 "sha256": "50ba71fed5015d546858028c3d2beb9ca89716e72ed4c4376b323b01ebc0850c",617 "language": "Python",618 "lines": 204,619 "truncated": false,620 "block": 7,621 "row": 3279622 },623 {624 "path": "mlatom/interfaces/aimnet2_interface.py",625 "sha256": "56df745d461b8d0596423443d854c3538d546d08108b989cf77c06846e6055df",626 "language": "Python",627 "lines": 135,628 "truncated": false,629 "block": 6,630 "row": 43433631 },632 {633 "path": "mlatom/interfaces/ase_interface.py",634 "sha256": "cb93b43d40c81016596ef02fb945590891d4b987911c434291daaeb5a8cc26bd",635 "language": "Python",636 "lines": 303,637 "truncated": false,638 "block": 7,639 "row": 6619640 },641 {642 "path": "mlatom/interfaces/columbus_interface.py",643 "sha256": "023b03d0e652e9cce652b321d18b993acce092207196c73f2605da988621f924",644 "language": "Python",645 "lines": 297,646 "truncated": false,647 "block": 7,648 "row": 8352649 },650 {651 "path": "mlatom/interfaces/dftbplus_interface.py",652 "sha256": "1ed588ea7eb6e3f20e12623ce13630ea3e64da39467f89b257a2244a6982d078",653 "language": "Python",654 "lines": 348,655 "truncated": false,656 "block": 7,657 "row": 6879658 },659 {660 "path": "mlatom/interfaces/dftd3_interface.py",661 "sha256": "6358b35dccff19ee60052e7cda5b0c1986a1ffca14e3765f6cf88b93ca17b0e0",662 "language": "Python",663 "lines": 130,664 "truncated": false,665 "block": 6,666 "row": 43359667 },668 {669 "path": "mlatom/interfaces/dftd4_interface.py",670 "sha256": "63cec2c3c809e016420cc00298b242cd1eb40bd0775121cde5481f0de02232c0",671 "language": "Python",672 "lines": 140,673 "truncated": false,674 "block": 6,675 "row": 44648676 },677 {678 "path": "mlatom/interfaces/dpmd_interface.py",679 "sha256": "4018f629921ef1da4810e7259a5e5e4e429db30db7cb0c4a1cd0d92fb3557d04",680 "language": "Python",681 "lines": 465,682 "truncated": false,683 "block": 7,684 "row": 9052685 },686 {687 "path": "mlatom/interfaces/gap_interface.py",688 "sha256": "30f5aedef9110c82a7725c4d1dce68e0d84a8b07c65ddc1e09a681f25d01b629",689 "language": "Python",690 "lines": 279,691 "truncated": false,692 "block": 7,693 "row": 5317694 },695 {696 "path": "mlatom/interfaces/gaussian_external.py",697 "sha256": "fcf8ec8998ab998c4ab0c86d29f9302fa3f3ef20ff3a30c231e101aed5b529f9",698 "language": "Python",699 "lines": 114,700 "truncated": false,701 "block": 6,702 "row": 41822703 },704 {705 "path": "mlatom/interfaces/gaussian_interface.py",706 "sha256": "ad7b63d6649508a8c111199c5b056e6c1af88a3e7315cbdb764775c9015ce408",707 "language": "Python",708 "lines": 1448,709 "truncated": false,710 "block": 8,711 "row": 640712 },713 {714 "path": "mlatom/interfaces/geometric_interface.py",715 "sha256": "1a2214dc7b2c0884ff0190f7a159b50c28033bff6aa605e5785e42b14af70268",716 "language": "Python",717 "lines": 206,718 "truncated": false,719 "block": 7,720 "row": 1901721 },722 {723 "path": "mlatom/interfaces/mace_interface.py",724 "sha256": "571cddf903ef70f39eacff99a4464f89508044e151319d5b2f04f403e8aba9a5",725 "language": "Python",726 "lines": 885,727 "truncated": false,728 "block": 7,729 "row": 11621730 },731 {732 "path": "mlatom/interfaces/mace_methods_interface.py",733 "sha256": "275e03b2e5c181ede9d2f0339d7f9442bd6dbfd6ad3f304d39c6c256a4f0c675",734 "language": "Python",735 "lines": 100,736 "truncated": false,737 "block": 6,738 "row": 40790739 },740 {741 "path": "mlatom/interfaces/mndo_interface.py",742 "sha256": "8161364f7ec3b85b3734eeb6653bd7a5787fa6641f63f71f9f847ac947d1b5a4",743 "language": "Python",744 "lines": 528,745 "truncated": false,746 "block": 7,747 "row": 9962748 },749 {750 "path": "mlatom/interfaces/orca_interface.py",751 "sha256": "8d20917a14232b22cf9863ab23d25b876a516240d5a2547cc6856bb96cb7b8bc",752 "language": "Python",753 "lines": 1413,754 "truncated": false,755 "block": 8,756 "row": 503757 },758 {759 "path": "mlatom/interfaces/physnet_interface.py",760 "sha256": "8f0645bc357707904357c1dbc1d849ef06960755fcaa868a7ca59ee92dec1d0d",761 "language": "Python",762 "lines": 827,763 "truncated": false,764 "block": 8,765 "row": 38766 },767 {768 "path": "mlatom/interfaces/pyscf_interface.py",769 "sha256": "628bcde4f20e925b03b456fc194c6e4ddd125c2a40b0d98423e72a972bea2841",770 "language": "Python",771 "lines": 711,772 "truncated": false,773 "block": 7,774 "row": 10885775 },776 {777 "path": "mlatom/interfaces/pysisyphus_interface.py",778 "sha256": "b98f63c2d1d40c7cf9670270d0ba4181a0f0b16c063eedfedd292bdb51f1c7c7",779 "language": "Python",780 "lines": 193,781 "truncated": false,782 "block": 7,783 "row": 1240784 },785 {786 "path": "mlatom/interfaces/sgdml_interface.py",787 "sha256": "62c67d4ed3d948f51e1d627795c15e0da97cc9e1fbb0eb211452ba81154d7adc",788 "language": "Python",789 "lines": 1164,790 "truncated": false,791 "block": 8,792 "row": 70793 },794 {795 "path": "mlatom/interfaces/sparrow_interface.py",796 "sha256": "df4e1e0bee9f3a6fa6035e9c3a8e24a9858925b41bf3cb3e8d8cdd53f3f9f8ca",797 "language": "Python",798 "lines": 165,799 "truncated": false,800 "block": 7,801 "row": 2137802 },803 {804 "path": "mlatom/interfaces/torchani_heavy_parts.py",805 "sha256": "e11f17fdcda888efaf1eeebf40c871cac4ac2fb7ba218deec6e19290527ea529",806 "language": "Python",807 "lines": 24,808 "truncated": false,809 "block": 6,810 "row": 25392811 },812 {813 "path": "mlatom/interfaces/torchani_interface.py",814 "sha256": "9a1785fc234a8d63ffa29cd5c0e5a21f8f4ef79b038a810818d0f6ab381b689a",815 "language": "Python",816 "lines": 2490,817 "truncated": false,818 "block": 8,819 "row": 1123820 },821 {822 "path": "mlatom/interfaces/turbomole_interface.py",823 "sha256": "8d9683ee36289edc476b7c077da6fe846cba1f28aa95fab5d430c1175989d5ab",824 "language": "Python",825 "lines": 230,826 "truncated": false,827 "block": 7,828 "row": 3928829 },830 {831 "path": "mlatom/interfaces/xtb_interface.py",832 "sha256": "95732bcd8796863b8d2623fc68545ed65ed5cf3daa2fb418ecd9b2c52d458329",833 "language": "Python",834 "lines": 664,835 "truncated": false,836 "block": 7,837 "row": 10591838 },839 {840 "path": "mlatom/irc.py",841 "sha256": "a9caf2f3ceed4906261f5a5d125d48b397f51a75761bf438265b31a4b19c65c8",842 "language": "Python",843 "lines": 832,844 "truncated": false,845 "block": 7,846 "row": 11320847 },848 {849 "path": "mlatom/julia/KREG.jl",850 "sha256": "34726fe4932d52eef4a5b25ac385b524209fa27f8f21ac9b72b8e607b054b404",851 "language": "Julia",852 "lines": 246,853 "truncated": false,854 "block": 5,855 "row": 15847856 },857 {858 "path": "mlatom/julia/kernel_function.jl",859 "sha256": "5bc2fd80a27bd2f14272187ecb9375d762527bc83de348a22af01512f797921e",860 "language": "Julia",861 "lines": 99,862 "truncated": false,863 "block": 5,864 "row": 15719865 },866 {867 "path": "mlatom/julia/kreg_julia.py",868 "sha256": "6e25cd63a8b2de5a8074bb5c9163939d0fc08e64b6297e16f32edf5bf15594ea",869 "language": "Python",870 "lines": 234,871 "truncated": false,872 "block": 7,873 "row": 3135874 },875 {876 "path": "mlatom/julia/krr.jl",877 "sha256": "eff834628e0130f9dea4b1df976be99cf5368d1b745103a96b6d764dbdeb586d",878 "language": "Julia",879 "lines": 341,880 "truncated": false,881 "block": 5,882 "row": 15879883 },884 {885 "path": "mlatom/julia/mathUtils.jl",886 "sha256": "93364a0650a3bccd0f88ac0cdc41c8aecdfe33283ca13e1279394f1716e72fc7",887 "language": "Julia",888 "lines": 11,889 "truncated": false,890 "block": 5,891 "row": 15605892 },893 {894 "path": "mlatom/julia/stopper.jl",895 "sha256": "4239527131d8b573481bff333b868509981833af257e5c92faa4e4f4ca466e01",896 "language": "Julia",897 "lines": 12,898 "truncated": false,899 "block": 5,900 "row": 15606901 },902 {903 "path": "mlatom/kreg_api.py",904 "sha256": "bf1e7574ab670301e0891047f2dee6d7b6dc782b5fbfc8633ff8a02db4382344",905 "language": "Python",906 "lines": 225,907 "truncated": false,908 "block": 7,909 "row": 3318910 },911 {912 "path": "mlatom/krr_julia.py",913 "sha256": "b851311ed2775afb48a3211bd603326296fbf9b2917d7bd0a6be54d0d540ab69",914 "language": "Python",915 "lines": 97,916 "truncated": false,917 "block": 6,918 "row": 37331919 },920 {921 "path": "mlatom/log.py",922 "sha256": "82a805d8ddc6dfb007554c6414f4ebb87b03ae35214828933699b71b6014a129",923 "language": "Python",924 "lines": 89,925 "truncated": false,926 "block": 6,927 "row": 35492928 },929 {930 "path": "mlatom/md.py",931 "sha256": "b2dfedeaf64c03f7f4d9faaa2a0ac28fa1d51c3f1e46bd5e773d0d0572c65bf5",932 "language": "Python",933 "lines": 313,934 "truncated": false,935 "block": 7,936 "row": 6401937 },938 {939 "path": "mlatom/md2vibr.py",940 "sha256": "e546a54d44a0a8ee0d522c0ee5bc55eded96db70c65c5d0c44a89098f9c79786",941 "language": "Python",942 "lines": 188,943 "truncated": false,944 "block": 6,945 "row": 44928946 },947 {948 "path": "mlatom/md2vibr_cmd.py",949 "sha256": "b92353b4c78beed9689df798fa6b1804f7b65083580f5574f26fcfeca4b067c5",950 "language": "Python",951 "lines": 563,952 "truncated": false,953 "block": 7,954 "row": 9115955 },956 {957 "path": "mlatom/md_cmd.py",958 "sha256": "c7e42276ce5043b3f31850eae20e5fe09d97d06ea30be6d420e04e3a034cd422",959 "language": "Python",960 "lines": 241,961 "truncated": false,962 "block": 7,963 "row": 4574964 },965 {966 "path": "mlatom/md_parallel.py",967 "sha256": "15799fa66220290c4fcc183f9b0df479804ce2778ceb439218de0041aac6f985",968 "language": "Python",969 "lines": 279,970 "truncated": false,971 "block": 7,972 "row": 5355973 },974 {975 "path": "mlatom/mlatom_gui.py",976 "sha256": "a645702d91e812e6282b6e6378a0a6825eb7dbc5e514c16b3315195c729587d4",977 "language": "Python",978 "lines": 1356,979 "truncated": false,980 "block": 8,981 "row": 650982 },983 {984 "path": "mlatom/model_cls.py",985 "sha256": "24efb343f74873cc1fd93b23b7f66dee9b210c3a31474a7fcde35762969240bb",986 "language": "Python",987 "lines": 1183,988 "truncated": false,989 "block": 8,990 "row": 582991 },992 {993 "path": "mlatom/models.py",994 "sha256": "04b8378aa78da1749f1d36deff502eb5da1a8592d51a783e5d30f50113b5012d",995 "language": "Python",996 "lines": 816,997 "truncated": false,998 "block": 8,999 "row": 2021000 },1001 {1002 "path": "mlatom/namd.py",1003 "sha256": "435764677b997eaf7a305b5fd0c94950d1318b28c04afb060606418df1f8f660",1004 "language": "Python",1005 "lines": 1367,1006 "truncated": false,1007 "block": 8,1008 "row": 8041009 },1010 {1011 "path": "mlatom/omnip1.py",1012 "sha256": "8012641a15611a55a3eaab754fd5ce0dacbddf70d7d626c4c9fa9faaa0a02550",1013 "language": "Python",1014 "lines": 297,1015 "truncated": false,1016 "block": 7,1017 "row": 50701018 },1019 {1020 "path": "mlatom/omnip1_nn.py",1021 "sha256": "f8626fd26c66da0dd935b01f58578fd6aef8f6b59b78757958db0eb3728dde6a",1022 "language": "Python",1023 "lines": 582,1024 "truncated": false,1025 "block": 7,1026 "row": 101921027 },1028 {1029 "path": "mlatom/plot.py",1030 "sha256": "b76769b958ad3ff05faa81f0b1177e3d4fb42afacf6c446b3a5a12cf087fe22c",1031 "language": "Python",1032 "lines": 165,1033 "truncated": false,1034 "block": 6,1035 "row": 434701036 },1037 {1038 "path": "mlatom/shell_cmd.py",1039 "sha256": "3416c49edad958a082b5de5f99b6438251dc155f035ce0f3e39385dcf3919b21",1040 "language": "Python",1041 "lines": 30,1042 "truncated": false,1043 "block": 6,1044 "row": 252021045 },1046 {1047 "path": "mlatom/simulations.py",1048 "sha256": "db77bfbc21b877022b4f1803f7b143b3ae337faa4859221191fd1708c80b59fd",1049 "language": "Python",1050 "lines": 1079,1051 "truncated": false,1052 "block": 8,1053 "row": 4771054 },1055 {1056 "path": "mlatom/sliceData.py",1057 "sha256": "6ba01d00eefdaadc9b0c8bc60a062dbbe239d237c4851e66a30296a6499d60a2",1058 "language": "Python",1059 "lines": 334,1060 "truncated": false,1061 "block": 7,1062 "row": 63911063 },1064 {1065 "path": "mlatom/spectra.py",1066 "sha256": "509143702027c948726c86b6036f58bda862ecbec8689aa83ad98f8a050e433f",1067 "language": "Python",1068 "lines": 1468,1069 "truncated": false,1070 "block": 8,1071 "row": 6241072 },1073 {1074 "path": "mlatom/stats.py",1075 "sha256": "5b0d54e6cc77458cb45659d980750a3178c01f07266f96f0cb180bf9abf27b1a",1076 "language": "Python",1077 "lines": 160,1078 "truncated": false,1079 "block": 6,1080 "row": 407381081 },1082 {1083 "path": "mlatom/stopper.py",1084 "sha256": "a34ca37a9244a17b7562c4c26fcf32ad6bb05d488d978b33d3d278aff84616ca",1085 "language": "Python",1086 "lines": 21,1087 "truncated": false,1088 "block": 6,1089 "row": 235591090 },1091 {1092 "path": "mlatom/thermostat.py",1093 "sha256": "930e7d68313b72fd304acd1f159607e5d903cd8220f8070275175f838bf9563b",1094 "language": "Python",1095 "lines": 336,1096 "truncated": false,1097 "block": 7,1098 "row": 65231099 },1100 {1101 "path": "mlatom/universal_mlips.py",1102 "sha256": "4034d4683560c82f8446b9a0b1755ced5a6e5a3f0135c49a34e2b54bbb7f8bae",1103 "language": "Python",1104 "lines": 140,1105 "truncated": false,1106 "block": 6,1107 "row": 452701108 },1109 {1110 "path": "mlatom/utils.py",1111 "sha256": "41f879ccd7f21e5484d9f15d69d2848781c3ef6b78f87c7a373a309cf89657bf",1112 "language": "Python",1113 "lines": 339,1114 "truncated": false,1115 "block": 7,1116 "row": 41761117 },1118 {1119 "path": "mlatom/xyz.py",1120 "sha256": "3ca6153f716cadf14e060b4801a3fa16944a1e094f52f7ce874b17993e580662",1121 "language": "Python",1122 "lines": 146,1123 "truncated": false,1124 "block": 6,1125 "row": 440431126 },1127 {1128 "path": "setup.py",1129 "sha256": "0d84cf9877b816d3a86d5e188f1fe680b46cfa413585eb4ee4fa5e0f26354e72",1130 "language": "Python",1131 "lines": 23,1132 "truncated": false,1133 "block": 6,1134 "row": 245921135 }1136 ]1137}