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/openforcefield/openff-recharge",4 "url": "https://github.com/openforcefield/openff-recharge/tree/0.5.0",5 "host": "github.com",6 "commit": "dad79f5a785b7013c0366d13efb1990f603ebd4a",7 "license": "MIT",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11 {12 "path": "LICENSE",13 "sha256": "618e27f2be396ee0af775d20ea527f9111f94be1a322a49f1b94d7eeb6b4fd58",14 "language": "License",15 "lines": 22,16 "truncated": false,17 "block": 17,18 "row": 783119 },20 {21 "path": "README.md",22 "sha256": "dfc3de31a1c1c7cd04f88d417b52cbf4717704371e722e593b3c3e35ac909488",23 "language": "Text",24 "lines": 58,25 "truncated": false,26 "block": 18,27 "row": 1082828 },29 {30 "path": "docs/conf.py",31 "sha256": "f438f2b197c2a0965f617513b36a446ad323e560d1c9ff30d249245057a23470",32 "language": "Python",33 "lines": 283,34 "truncated": false,35 "block": 17,36 "row": 3213637 },38 {39 "path": "examples/parameter-training/numpy/train-bcc-parameters.py",40 "sha256": "5d0bebee88fb5d1427ead4ede040a7ddb24b1a5c3a0da0ef117e5ca2ab535b3d",41 "language": "Python",42 "lines": 86,43 "truncated": false,44 "block": 17,45 "row": 2526146 },47 {48 "path": "examples/parameter-training/pyro/train-parameters.py",49 "sha256": "06270fac41e2e93ec712a90c77f27f2d8a1d651a57b8c86792e4c73465af413d",50 "language": "Python",51 "lines": 139,52 "truncated": false,53 "block": 17,54 "row": 2822455 },56 {57 "path": "examples/parameter-training/pytorch/train-parameters.py",58 "sha256": "9768079e3a4ea30f774a1851b6acfe30e585b8a22b70dc8e3699fecabc891784",59 "language": "Python",60 "lines": 152,61 "truncated": false,62 "block": 17,63 "row": 2879364 },65 {66 "path": "examples/qc-data-generation/generate-psi4.py",67 "sha256": "cab26c011995742226c3039910b0361f2823b314f45cf546f16847babb2239c6",68 "language": "Python",69 "lines": 61,70 "truncated": false,71 "block": 17,72 "row": 2322273 },74 {75 "path": "examples/resp-charges/train-resp-charges.py",76 "sha256": "2c23bd1ee3daa27e3d63d86a7716c5d727a570f9ff1ed64550d5ee6e652f2ff1",77 "language": "Python",78 "lines": 57,79 "truncated": false,80 "block": 17,81 "row": 2286282 },83 {84 "path": "openff/recharge/__init__.py",85 "sha256": "d8c5b2bd5c3afc95fc030d49c9af9f0aa7f861c3aa743aa26e198bd172ee0a0e",86 "language": "Python",87 "lines": 8,88 "truncated": false,89 "block": 17,90 "row": 1771991 },92 {93 "path": "openff/recharge/_annotations.py",94 "sha256": "fcf00ab3b6460587b0d722381390733620d3ee5ebeb17062cf19865817f7c71b",95 "language": "Python",96 "lines": 46,97 "truncated": false,98 "block": 17,99 "row": 20494100 },101 {102 "path": "openff/recharge/_pydantic.py",103 "sha256": "a7dacb1d1a60cf36c582fb725379dc37f23a0e8a65b559d56dc85b4695cd950e",104 "language": "Python",105 "lines": 19,106 "truncated": false,107 "block": 17,108 "row": 18063109 },110 {111 "path": "openff/recharge/_tests/__init__.py",112 "sha256": "c564c1ccd169d9e9ec1f9a29f875b077ad0bc38d6d232d382b8d535f8a99534f",113 "language": "Python",114 "lines": 8,115 "truncated": false,116 "block": 17,117 "row": 17795118 },119 {120 "path": "openff/recharge/_tests/aromaticity/test_aromaticity.py",121 "sha256": "a059efd7f281b8d19405b932ac92eb7ac62614528708ceddd2b1b00bc10585e4",122 "language": "Python",123 "lines": 65,124 "truncated": false,125 "block": 17,126 "row": 22984127 },128 {129 "path": "openff/recharge/_tests/charges/resp/test_resp.py",130 "sha256": "b90b9c1973a5cd409c06f02191d6a80ffe999bb4ec940b93eac0bd909aea023f",131 "language": "Python",132 "lines": 581,133 "truncated": false,134 "block": 18,135 "row": 3001136 },137 {138 "path": "openff/recharge/_tests/charges/resp/test_solvers.py",139 "sha256": "763f686bc5dc982eb7a523d6118aab96eac46ef2b4c3aea2195acaa621ff7fe1",140 "language": "Python",141 "lines": 145,142 "truncated": false,143 "block": 17,144 "row": 28287145 },146 {147 "path": "openff/recharge/_tests/charges/test_bcc.py",148 "sha256": "3a3fba93df111e568f80a3ec4b708966030d24d9b83f71ef6e7731b242ad2ecf",149 "language": "Python",150 "lines": 220,151 "truncated": false,152 "block": 17,153 "row": 30894154 },155 {156 "path": "openff/recharge/_tests/charges/test_library.py",157 "sha256": "c5504e107bd8a65ba18419a44c2c9c3b355a1231728819d064ebed292f0eef41",158 "language": "Python",159 "lines": 335,160 "truncated": false,161 "block": 18,162 "row": 688163 },164 {165 "path": "openff/recharge/_tests/charges/test_qc.py",166 "sha256": "91e947480e25787802fff3e6cf5845e5dfbd02e43867ea638d664de6cca9399e",167 "language": "Python",168 "lines": 112,169 "truncated": false,170 "block": 17,171 "row": 26012172 },173 {174 "path": "openff/recharge/_tests/charges/test_vsite.py",175 "sha256": "4c50e5a971bc23f0c23b216a84b1f6d0ed0476548da6f5b3830423f2f2c56b28",176 "language": "Python",177 "lines": 677,178 "truncated": false,179 "block": 18,180 "row": 3934181 },182 {183 "path": "openff/recharge/_tests/cli/conftest.py",184 "sha256": "34dbd971f4bacf62a607886dc947538aaba9f198b7769ea3091d9d9d8b1fd40f",185 "language": "Python",186 "lines": 12,187 "truncated": false,188 "block": 17,189 "row": 18234190 },191 {192 "path": "openff/recharge/_tests/cli/test_generate.py",193 "sha256": "563112ee8b056fcd2e09bc373bb10feaa3fb955a9d03b9f4c8266668dd076eb3",194 "language": "Python",195 "lines": 102,196 "truncated": false,197 "block": 17,198 "row": 25742199 },200 {201 "path": "openff/recharge/_tests/cli/test_reconstruct.py",202 "sha256": "06e428e5f4e4c161d5285e4b59a77d85b6355a611c3f85606772b4d912864ee2",203 "language": "Python",204 "lines": 98,205 "truncated": false,206 "block": 17,207 "row": 25137208 },209 {210 "path": "openff/recharge/_tests/conformers/test_conformers.py",211 "sha256": "6e143158392a5e1d33f5f6a57df37a814d4e74c294eb40f9ac3e7a48b370c8e6",212 "language": "Python",213 "lines": 66,214 "truncated": false,215 "block": 17,216 "row": 23127217 },218 {219 "path": "openff/recharge/_tests/conftest.py",220 "sha256": "62b28ec6e398a6c2955b8f5fce01cc1e7565e9447daf74f51dfbd853ce0bb795",221 "language": "Python",222 "lines": 37,223 "truncated": false,224 "block": 17,225 "row": 20135226 },227 {228 "path": "openff/recharge/_tests/data/__init__.py",229 "sha256": "6c8c1db01e07d92f2c1e045dc1b3bbe103b410ef976d10f539d65c28dc546082",230 "language": "Python",231 "lines": 23,232 "truncated": false,233 "block": 17,234 "row": 18924235 },236 {237 "path": "openff/recharge/_tests/esp/test_esp.py",238 "sha256": "bf4a0124242ad6fc21b826b375c17134098e3b4a714ceeb1fe21bb33b425bcfa",239 "language": "Python",240 "lines": 22,241 "truncated": false,242 "block": 17,243 "row": 19484244 },245 {246 "path": "openff/recharge/_tests/esp/test_psi4.py",247 "sha256": "5d7431de0b2425e501cdcb5eca9d4153a22ff9781421673e4595c31154d9543f",248 "language": "Python",249 "lines": 387,250 "truncated": false,251 "block": 18,252 "row": 586253 },254 {255 "path": "openff/recharge/_tests/esp/test_qcresults.py",256 "sha256": "0e4e2f6a305e9e8f9369789c837204af8774e52ddb2b59629a6627b8aafa8ae5",257 "language": "Python",258 "lines": 139,259 "truncated": false,260 "block": 17,261 "row": 26377262 },263 {264 "path": "openff/recharge/_tests/esp/test_storage.py",265 "sha256": "624e0474a51e8e0a530e08c4d5436064280075701f963de47503315747e8a304",266 "language": "Python",267 "lines": 431,268 "truncated": false,269 "block": 18,270 "row": 2084271 },272 {273 "path": "openff/recharge/_tests/grids/test_grids.py",274 "sha256": "ee3989e038920f452159255cb3b78c3b965104d5e17ffa8a74f8e9d9898bb2e3",275 "language": "Python",276 "lines": 125,277 "truncated": false,278 "block": 17,279 "row": 26885280 },281 {282 "path": "openff/recharge/_tests/optimize/test_optimize.py",283 "sha256": "d09442ad1e19cf52e6c5c3e97eb0b3afe288bb7dd6198bb71edf4728b34de181",284 "language": "Python",285 "lines": 737,286 "truncated": false,287 "block": 18,288 "row": 4059289 },290 {291 "path": "openff/recharge/_tests/utilities/test_geometry.py",292 "sha256": "0a661136fe216ed80c9e43a906dd3f2930cdda90cc2c09a877ef8908096ca3cf",293 "language": "Python",294 "lines": 53,295 "truncated": false,296 "block": 17,297 "row": 21599298 },299 {300 "path": "openff/recharge/_tests/utilities/test_molecule.py",301 "sha256": "39808c2c0bb8e56aa07d4f420255cbb6dbb1d86df5138ac2d9e91d01858df4d2",302 "language": "Python",303 "lines": 72,304 "truncated": false,305 "block": 17,306 "row": 23319307 },308 {309 "path": "openff/recharge/_tests/utilities/test_tensors.py",310 "sha256": "381199c1168c02d4edcde7a4927af8595101503c68000b2d80ef30f0b223cead",311 "language": "Python",312 "lines": 137,313 "truncated": false,314 "block": 17,315 "row": 26773316 },317 {318 "path": "openff/recharge/_tests/utilities/test_toolkits.py",319 "sha256": "a9db7abaff7f5dab46d0e772a7f8088bc92059b017ba3bba63b142e786bbdf8f",320 "language": "Python",321 "lines": 447,322 "truncated": false,323 "block": 18,324 "row": 1330325 },326 {327 "path": "openff/recharge/aromaticity/__init__.py",328 "sha256": "1aa1d7f23b4494c6d7ff2cbb416d7aa092bf8468c4ceb743d3ecc0166d453899",329 "language": "Python",330 "lines": 5,331 "truncated": false,332 "block": 17,333 "row": 17773334 },335 {336 "path": "openff/recharge/aromaticity/_aromaticity.py",337 "sha256": "eae02ba2d00922b78d8b42533fdb5c73bf09be4b8b1463892029449c839680a6",338 "language": "Python",339 "lines": 309,340 "truncated": false,341 "block": 17,342 "row": 32826343 },344 {345 "path": "openff/recharge/charges/__init__.py",346 "sha256": "2255eb6c1c6e7037eee8d72b23676c4bddfe3e318a5d51347be24d3714278bc9",347 "language": "Python",348 "lines": 1,349 "truncated": false,350 "block": 17,351 "row": 17348352 },353 {354 "path": "openff/recharge/charges/bcc.py",355 "sha256": "edc1c75c8b0725c59e7b2e502570562aa6fe78d1a54fff693668de60896767b0",356 "language": "Python",357 "lines": 530,358 "truncated": false,359 "block": 18,360 "row": 3038361 },362 {363 "path": "openff/recharge/charges/exceptions.py",364 "sha256": "1984f79de5c08881cd96a8b91df7c8aafc6418c42ef339274048e6845e6134da",365 "language": "Python",366 "lines": 8,367 "truncated": false,368 "block": 17,369 "row": 18130370 },371 {372 "path": "openff/recharge/charges/library.py",373 "sha256": "4a29e08b4affbfad6595d04bd541813b78e21435e3926c156a69c99f5ce7321d",374 "language": "Python",375 "lines": 435,376 "truncated": false,377 "block": 18,378 "row": 2247379 },380 {381 "path": "openff/recharge/charges/qc.py",382 "sha256": "0606b36f4450b4bc7e25d993e933ec79086998859715e630ea6d96b5d35521f4",383 "language": "Python",384 "lines": 283,385 "truncated": false,386 "block": 17,387 "row": 32400388 },389 {390 "path": "openff/recharge/charges/resp/__init__.py",391 "sha256": "901826c293ae20f1941050213fa4c58769cbf187eee86a1a4ec04d42fe12efdb",392 "language": "Python",393 "lines": 5,394 "truncated": false,395 "block": 17,396 "row": 17788397 },398 {399 "path": "openff/recharge/charges/resp/_resp.py",400 "sha256": "9de529682b7bfb2a468863d12bfb4d56ac0c5edfb2cbf1a4c118615b852d1f6d",401 "language": "Python",402 "lines": 527,403 "truncated": false,404 "block": 18,405 "row": 3354406 },407 {408 "path": "openff/recharge/charges/resp/solvers.py",409 "sha256": "3f01b0e96f5ac8989d60ab404d54decee5ef9d823733a2043743581e259695db",410 "language": "Python",411 "lines": 521,412 "truncated": false,413 "block": 18,414 "row": 2724415 },416 {417 "path": "openff/recharge/charges/vsite.py",418 "sha256": "af9528f0619d592ea59059c7807eb203dc515306df9ec633e369f7f8d891e9e4",419 "language": "Python",420 "lines": 809,421 "truncated": false,422 "block": 18,423 "row": 4338424 },425 {426 "path": "openff/recharge/cli/__init__.py",427 "sha256": "e690d27530566ae0f97e8e511003d5dccc81db062292668af3e1b85823462982",428 "language": "Python",429 "lines": 3,430 "truncated": false,431 "block": 17,432 "row": 17259433 },434 {435 "path": "openff/recharge/cli/cli.py",436 "sha256": "a6fdd267fd067fb35417c123588f208534a834ebc6466ffb5f47e68ba90675f3",437 "language": "Python",438 "lines": 13,439 "truncated": false,440 "block": 17,441 "row": 18059442 },443 {444 "path": "openff/recharge/cli/generate.py",445 "sha256": "7b7a140ee84d35b67ee462e2cd232515890ef6fe5337e848db6c4fd91e40804d",446 "language": "Python",447 "lines": 145,448 "truncated": false,449 "block": 17,450 "row": 27210451 },452 {453 "path": "openff/recharge/cli/reconstruct.py",454 "sha256": "1d4b1f4d0f7c3f9d9484b1a9725bb56c5ed9caf4f800e7867c177537883dd75e",455 "language": "Python",456 "lines": 134,457 "truncated": false,458 "block": 17,459 "row": 26359460 },461 {462 "path": "openff/recharge/conformers/__init__.py",463 "sha256": "10bef8ef2b46e631e5ae428b7eeb2b3429fd16b9e1a6a2008eb3d7f40823c46e",464 "language": "Python",465 "lines": 5,466 "truncated": false,467 "block": 17,468 "row": 17781469 },470 {471 "path": "openff/recharge/conformers/_conformers.py",472 "sha256": "78983a24febe267665321206e1a15da458e36818e5b9fd2009a5cb1dcebbc431",473 "language": "Python",474 "lines": 118,475 "truncated": false,476 "block": 17,477 "row": 26177478 },479 {480 "path": "openff/recharge/conformers/exceptions.py",481 "sha256": "cdd4890c0cd3672d8e1b7985440f4913ae208193f112382766fd7472dc4a58e3",482 "language": "Python",483 "lines": 8,484 "truncated": false,485 "block": 17,486 "row": 18103487 },488 {489 "path": "openff/recharge/esp/__init__.py",490 "sha256": "28429ffd1b51b199b410ca7cad6575b481707da4a57751b59d9eaec8b076b269",491 "language": "Python",492 "lines": 10,493 "truncated": false,494 "block": 17,495 "row": 18051496 },497 {498 "path": "openff/recharge/esp/_esp.py",499 "sha256": "823ceaa27c838f5e52de4d6bde620a5fcef01e7d601e441677580d6817e27f4c",500 "language": "Python",501 "lines": 226,502 "truncated": false,503 "block": 17,504 "row": 31125505 },506 {507 "path": "openff/recharge/esp/exceptions.py",508 "sha256": "102f7fe58a4e1f7a07b0b4c7716eee019cfb902b1409c370d94fb13c0ca76e8b",509 "language": "Python",510 "lines": 21,511 "truncated": false,512 "block": 17,513 "row": 19005514 },515 {516 "path": "openff/recharge/esp/psi4.py",517 "sha256": "47d3ef384e59402c995770cc01265478a98b7e95930a023099878513f515e314",518 "language": "Python",519 "lines": 205,520 "truncated": false,521 "block": 17,522 "row": 30334523 },524 {525 "path": "openff/recharge/esp/qcresults.py",526 "sha256": "f032c2de1ec65fe22236cc16b7e0812471b56876ee4ed1e0a76cc997faa9daa9",527 "language": "Python",528 "lines": 299,529 "truncated": false,530 "block": 18,531 "row": 145532 },533 {534 "path": "openff/recharge/esp/storage/__init__.py",535 "sha256": "e401e4da5d6bf942a1b4355c6a555d927e606b7b8d596f41af96893aa93fce95",536 "language": "Python",537 "lines": 5,538 "truncated": false,539 "block": 17,540 "row": 17784541 },542 {543 "path": "openff/recharge/esp/storage/_storage.py",544 "sha256": "867a471b76c93420ce212ed7b86543d80d4186b6a7a5a5ae77aefdaad8face27",545 "language": "Python",546 "lines": 481,547 "truncated": false,548 "block": 18,549 "row": 2475550 },551 {552 "path": "openff/recharge/esp/storage/db.py",553 "sha256": "9444ee39916a38830a77915d5dd43f4d91869adcb9a4f1b3b8c4a45721a16ab9",554 "language": "Python",555 "lines": 346,556 "truncated": false,557 "block": 18,558 "row": 697559 },560 {561 "path": "openff/recharge/esp/storage/exceptions.py",562 "sha256": "54dee269250fe51cdeae85e91b9b332f8a9d4203d1fab9a9ab6497d1772ac6e5",563 "language": "Python",564 "lines": 31,565 "truncated": false,566 "block": 17,567 "row": 20613568 },569 {570 "path": "openff/recharge/grids/__init__.py",571 "sha256": "b7afa67d15ae45ed3ef30faab7693aa9f132c2aafa8ac574341acb17452dcea3",572 "language": "Python",573 "lines": 17,574 "truncated": false,575 "block": 17,576 "row": 18280577 },578 {579 "path": "openff/recharge/grids/_grids.py",580 "sha256": "de054d346478fc526b7f31c3198067ac87acdc968eefe6cec1dd802fe0d1f4e8",581 "language": "Python",582 "lines": 317,583 "truncated": false,584 "block": 18,585 "row": 191586 },587 {588 "path": "openff/recharge/optimize/__init__.py",589 "sha256": "fc685948a804ea9acbe57e0fc9e1c857246b9e5eb55e7e9a99cc5c5eacbe9fb1",590 "language": "Python",591 "lines": 15,592 "truncated": false,593 "block": 17,594 "row": 18322595 },596 {597 "path": "openff/recharge/optimize/_optimize.py",598 "sha256": "d8868f7b744828db4ebf80767d223c9b35f44c32837e62612edde2cedf7f23b7",599 "language": "Python",600 "lines": 958,601 "truncated": false,602 "block": 18,603 "row": 4909604 },605 {606 "path": "openff/recharge/utilities/__init__.py",607 "sha256": "0f18355fa0541609d3cc1c2c886cc8f3dede9331f03066cad87595cde8bae4a7",608 "language": "Python",609 "lines": 1,610 "truncated": false,611 "block": 17,612 "row": 17253613 },614 {615 "path": "openff/recharge/utilities/exceptions.py",616 "sha256": "31012e8d3c2ce0978078314259c3c8c29179b83ff127b9a21df0b1013b38775f",617 "language": "Python",618 "lines": 69,619 "truncated": false,620 "block": 17,621 "row": 23147622 },623 {624 "path": "openff/recharge/utilities/geometry.py",625 "sha256": "29d372925270df7955e7ae5ebe195a418b9c297c9b30534fad810a4cf50d674c",626 "language": "Python",627 "lines": 92,628 "truncated": false,629 "block": 17,630 "row": 24070631 },632 {633 "path": "openff/recharge/utilities/molecule.py",634 "sha256": "f9863de09f300b3e30f3caea11b1d245f584e8e76b505f9a032fc78569789fa2",635 "language": "Python",636 "lines": 86,637 "truncated": false,638 "block": 17,639 "row": 23944640 },641 {642 "path": "openff/recharge/utilities/pydantic.py",643 "sha256": "313404fcf70f32869d8c2c51709523160d2e4817db89e0859a87f1e8a8632336",644 "language": "Python",645 "lines": 60,646 "truncated": false,647 "block": 17,648 "row": 22103649 },650 {651 "path": "openff/recharge/utilities/tensors.py",652 "sha256": "a406935544a725dbaca695f34a2774ebb6b78547195d76de4fc87775a9940b33",653 "language": "Python",654 "lines": 190,655 "truncated": false,656 "block": 17,657 "row": 27215658 },659 {660 "path": "openff/recharge/utilities/toolkits.py",661 "sha256": "a5a7111d5daaadf04db77a14b6c7ce8b01bd8b469716323e09a1b8e2a849597e",662 "language": "Python",663 "lines": 391,664 "truncated": false,665 "block": 18,666 "row": 607667 },668 {669 "path": "regression-tests/resp-charges/compare-respyte-charges.py",670 "sha256": "01200d8e21ebfe768e8ecab07c19e979643e27d7e8e1900a2a930c2d88569dc2",671 "language": "Python",672 "lines": 70,673 "truncated": false,674 "block": 17,675 "row": 23619676 },677 {678 "path": "regression-tests/resp-charges/generate-respyte-charges.py",679 "sha256": "efc6c782539339ffb9300acc0b50844b4448dcfbddfc8c6105c8ac515b5fb311",680 "language": "Python",681 "lines": 50,682 "truncated": false,683 "block": 17,684 "row": 21888685 },686 {687 "path": "scripts/convert-am1-bcc/convert.py",688 "sha256": "24621adfdaa97a2cd82a9fafdec0224746ddbc52e1725a8e945307989411f865",689 "language": "Python",690 "lines": 219,691 "truncated": false,692 "block": 17,693 "row": 31127694 },695 {696 "path": "scripts/validation/validate.py",697 "sha256": "90010d193d9726f2666bcd24116eafa6ca0a8104ab5ae15bae712f1183c5dc8c",698 "language": "Python",699 "lines": 177,700 "truncated": false,701 "block": 17,702 "row": 28907703 }704 ]705}