| { |
| "format": "oscr-script-manifest/1", |
| "repository": "github.com/ag-peter/encodermap", |
| "url": "https://github.com/AG-Peter/encodermap", |
| "host": "github.com", |
| "commit": "a51a15607bdaf71dc7b4785c5262361743e6e62c", |
| "license": "LGPL-3.0", |
| "license_confirmed_by": "license file LICENSE", |
| "redistribution": "yes", |
| "files": [ |
| { |
| "path": "LICENSE", |
| "sha256": "9d6d2b6a8d9e71b30dc1df17eb1c1779b3663a2ff97883d2824b363d0fb943c7", |
| "language": "License", |
| "lines": 155, |
| "truncated": false, |
| "block": 20, |
| "row": 8845 |
| }, |
| { |
| "path": "README.md", |
| "sha256": "dad4f756541ccb2e3b16906d339189af3a40ca19083d8416cfde10272caf2d07", |
| "language": "Text", |
| "lines": 153, |
| "truncated": false, |
| "block": 21, |
| "row": 3160 |
| }, |
| { |
| "path": "build_package.sh", |
| "sha256": "24f562f8c46a44dc07037b5d63662cb37747993b473960c44b8fd9116e1aa7b1", |
| "language": "Shell", |
| "lines": 2, |
| "truncated": false, |
| "block": 21, |
| "row": 1780 |
| }, |
| { |
| "path": "docker/build.sh", |
| "sha256": "957495cf052bc082a48f096ad4c41a130c07c35ce207fe84cd9867bfad8a8fba", |
| "language": "Shell", |
| "lines": 2, |
| "truncated": false, |
| "block": 21, |
| "row": 1744 |
| }, |
| { |
| "path": "docs/gen_apidoc.sh", |
| "sha256": "d4499ee78b270e624e9fdc7e670c04a2191ca941915963012cc56b49da713879", |
| "language": "Shell", |
| "lines": 4, |
| "truncated": false, |
| "block": 21, |
| "row": 1830 |
| }, |
| { |
| "path": "docs/run_livereload.py", |
| "sha256": "6bc900bd337c8749b623a12baecada8fe74e702838c5b6004ad46713753f771d", |
| "language": "Python", |
| "lines": 22, |
| "truncated": false, |
| "block": 20, |
| "row": 13753 |
| }, |
| { |
| "path": "docs/source/conf.py", |
| "sha256": "f5764239bd9fbcf3f8408cb5004b3566c453b87209d96504da3cc674e440e684", |
| "language": "Python", |
| "lines": 215, |
| "truncated": false, |
| "block": 20, |
| "row": 19010 |
| }, |
| { |
| "path": "encodermap/__init__.py", |
| "sha256": "ac0f3416ca1038f2a5a46bff59955763cb5c52623266a9e60875369ae269fe58", |
| "language": "Python", |
| "lines": 790, |
| "truncated": false, |
| "block": 20, |
| "row": 22031 |
| }, |
| { |
| "path": "encodermap/_typing.py", |
| "sha256": "ecca8677abd6cec382ce471d4bab66ecf79a523edbfdad2dff3d4d512b7cf169", |
| "language": "Python", |
| "lines": 74, |
| "truncated": false, |
| "block": 20, |
| "row": 15600 |
| }, |
| { |
| "path": "encodermap/_version.py", |
| "sha256": "20a98c1d3438498536d18331ac69c69a42750d4f4df5c906b22c773fe9a3c27f", |
| "language": "Python", |
| "lines": 758, |
| "truncated": false, |
| "block": 20, |
| "row": 21970 |
| }, |
| { |
| "path": "encodermap/autoencoder/__init__.py", |
| "sha256": "977d0e1c5d3e759c31dd73901c54ab567e7d2df1675b925d98339c90e8c04e60", |
| "language": "Python", |
| "lines": 24, |
| "truncated": false, |
| "block": 20, |
| "row": 14277 |
| }, |
| { |
| "path": "encodermap/autoencoder/autoencoder.py", |
| "sha256": "452ad8f819e52810b355b363550d12241814d929eeef6898e4caa1cdaae86009", |
| "language": "Python", |
| "lines": 2576, |
| "truncated": false, |
| "block": 21, |
| "row": 514 |
| }, |
| { |
| "path": "encodermap/callbacks/__init__.py", |
| "sha256": "dab52bec1e9885d58ec7c7ca93865434bba5254c27cefba0869547ff6b444d03", |
| "language": "Python", |
| "lines": 35, |
| "truncated": false, |
| "block": 20, |
| "row": 14613 |
| }, |
| { |
| "path": "encodermap/callbacks/callbacks.py", |
| "sha256": "3d40e2eabb9cdb7b164e89678b7e7be455819b7a5816a6cb721859060fd111e0", |
| "language": "Python", |
| "lines": 656, |
| "truncated": false, |
| "block": 20, |
| "row": 22041 |
| }, |
| { |
| "path": "encodermap/callbacks/metrics.py", |
| "sha256": "c94efd0f93b92f7512d1013a0e9efd295110d36d4917eb748f1673cc1e7a0c64", |
| "language": "Python", |
| "lines": 581, |
| "truncated": false, |
| "block": 20, |
| "row": 21531 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/__init__.py", |
| "sha256": "109a0c9b7e691e022bdcff70c4bcb5b0b9b6542594a30cfc27fdc7d1ebefe2c1", |
| "language": "Python", |
| "lines": 20, |
| "truncated": false, |
| "block": 20, |
| "row": 13365 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/angle_dihedral_cartesian_encodermap.py", |
| "sha256": "c4118d355402db30d1fe96eb03d8bc13269947c326fb656a92619ea0909aa05b", |
| "language": "Python", |
| "lines": 406, |
| "truncated": false, |
| "block": 20, |
| "row": 21236 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/autoencoder.py", |
| "sha256": "97124a3918036c86b860abc0edc4a28202a4e8fc05ec5bde516a5ddc0761d7cb", |
| "language": "Python", |
| "lines": 444, |
| "truncated": false, |
| "block": 20, |
| "row": 21348 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/backmapping.py", |
| "sha256": "0fb0e2b55f12cf6c3e623691e88be28d35fd70c186fb8862d21bc6048a9da966", |
| "language": "Python", |
| "lines": 312, |
| "truncated": false, |
| "block": 20, |
| "row": 20379 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/encodermap.py", |
| "sha256": "b4e7ce1df9c730db2c7e0417ecddbd39ee7f29ebd92f03964400bbf05a6aa582", |
| "language": "Python", |
| "lines": 26, |
| "truncated": false, |
| "block": 20, |
| "row": 13841 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/misc.py", |
| "sha256": "b6d5f890e2b09264d8428d321c618c4609cd3781884e7ed56a50f11a385d914a", |
| "language": "Python", |
| "lines": 322, |
| "truncated": false, |
| "block": 20, |
| "row": 19857 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/moldata.py", |
| "sha256": "84750088a39fc7cfa8be5d9d408904ef4eca4edbb608232d0714243b64d58afc", |
| "language": "Python", |
| "lines": 351, |
| "truncated": false, |
| "block": 20, |
| "row": 20810 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/parameters.py", |
| "sha256": "8bde0f47cc50a57b6843034577cba6781df5faaf61e709754df8c58e4c1dd4a2", |
| "language": "Python", |
| "lines": 192, |
| "truncated": false, |
| "block": 20, |
| "row": 19805 |
| }, |
| { |
| "path": "encodermap/encodermap_tf1/plot.py", |
| "sha256": "8c2424c25216e66b4ce8d3d14a1713737231f05e7ea41815e2bac96fd3cb5bf8", |
| "language": "Python", |
| "lines": 494, |
| "truncated": false, |
| "block": 20, |
| "row": 21450 |
| }, |
| { |
| "path": "encodermap/examples/cube.py", |
| "sha256": "1d89d593f8050eac92673b97e15c8c807fd586ba4bd061e08056266ceee08964", |
| "language": "Python", |
| "lines": 70, |
| "truncated": false, |
| "block": 20, |
| "row": 14886 |
| }, |
| { |
| "path": "encodermap/examples/cube_distance_analysis.py", |
| "sha256": "c372ff44e5dc95a507a66bc178a361f5336d4fb86d0bf933fc108b9f880b768b", |
| "language": "Python", |
| "lines": 14, |
| "truncated": false, |
| "block": 20, |
| "row": 12928 |
| }, |
| { |
| "path": "encodermap/examples/dihedral_to_cartesian_diubi.py", |
| "sha256": "ecc34c8f7c5c34c823b831d3424ac44950bd5a0d21c2cc7f45ae35d01fceffbd", |
| "language": "Python", |
| "lines": 144, |
| "truncated": false, |
| "block": 20, |
| "row": 17990 |
| }, |
| { |
| "path": "encodermap/examples/dihedral_to_cartesian_diubi_analysis.py", |
| "sha256": "1eed13a0d560696a4a9a30a0a5fafbe835c75b3f587e077a31535de0e5d70f67", |
| "language": "Python", |
| "lines": 93, |
| "truncated": false, |
| "block": 20, |
| "row": 16017 |
| }, |
| { |
| "path": "encodermap/examples/trp_cage.py", |
| "sha256": "aee04e4257a417098bdb47b98a590ab1f45bd5b1142e9a47e919d90dc4a953f5", |
| "language": "Python", |
| "lines": 55, |
| "truncated": false, |
| "block": 20, |
| "row": 14467 |
| }, |
| { |
| "path": "encodermap/kondata.py", |
| "sha256": "6ca4432fa3f8dc8a825a3e0dbf07c8942d90d7357fcfc2d907b57fa35886acc2", |
| "language": "Python", |
| "lines": 543, |
| "truncated": false, |
| "block": 20, |
| "row": 21618 |
| }, |
| { |
| "path": "encodermap/loading/__init__.py", |
| "sha256": "34830fbc3b3d8690bbbcc629b7f30979fb428c2ac490c01f2fad46cefa2aed3d", |
| "language": "Python", |
| "lines": 24, |
| "truncated": false, |
| "block": 20, |
| "row": 14259 |
| }, |
| { |
| "path": "encodermap/loading/delayed.py", |
| "sha256": "e8ae9aff2550f871e12b9916eaf56329463ca819637c18775edcd6f6dbf2ca60", |
| "language": "Python", |
| "lines": 644, |
| "truncated": false, |
| "block": 20, |
| "row": 21858 |
| }, |
| { |
| "path": "encodermap/loading/features.py", |
| "sha256": "58b067ae998a55918ef7707ed91335249a55e6c65cdb9273ce56e658bc7024d7", |
| "language": "Python", |
| "lines": 4522, |
| "truncated": false, |
| "block": 21, |
| "row": 539 |
| }, |
| { |
| "path": "encodermap/loading/featurizer.py", |
| "sha256": "3a9dd70cd6e927fe18f1d00ebc7862211849424c824e999b9f1c9674629ba695", |
| "language": "Python", |
| "lines": 2337, |
| "truncated": false, |
| "block": 21, |
| "row": 495 |
| }, |
| { |
| "path": "encodermap/loss_functions/__init__.py", |
| "sha256": "93a3e14b8cf16f3d6ce2684ce03d5555e99db53ec134376e25ce773ab4052826", |
| "language": "Python", |
| "lines": 24, |
| "truncated": false, |
| "block": 20, |
| "row": 14279 |
| }, |
| { |
| "path": "encodermap/loss_functions/loss_classes.py", |
| "sha256": "d2b36218051a741a96b0bff01e19072689bad4a4480b6d811e18be7b062dc0e6", |
| "language": "Python", |
| "lines": 349, |
| "truncated": false, |
| "block": 20, |
| "row": 20687 |
| }, |
| { |
| "path": "encodermap/loss_functions/loss_functions.py", |
| "sha256": "7df8fb961652a83b45f001089260465b2b672128e0356ed032e1f3c91b6cf2c6", |
| "language": "Python", |
| "lines": 1067, |
| "truncated": false, |
| "block": 21, |
| "row": 227 |
| }, |
| { |
| "path": "encodermap/misc/__init__.py", |
| "sha256": "2314784162195ef94435762c53f363be7f84f1becb1ac6f5ea1c8684153d8f98", |
| "language": "Python", |
| "lines": 31, |
| "truncated": false, |
| "block": 20, |
| "row": 14492 |
| }, |
| { |
| "path": "encodermap/misc/backmapping.c", |
| "sha256": "6040d42bcfc8a64a303dad824f0a7d90941c248be0600c90b0e056bc31c90735", |
| "language": "C", |
| "lines": 6, |
| "truncated": false, |
| "block": 20, |
| "row": 0 |
| }, |
| { |
| "path": "encodermap/misc/backmapping.py", |
| "sha256": "08e44eca1c13ef03cf202c88560ae93e9b45ea81a9a0008607c585b5ea33926e", |
| "language": "Python", |
| "lines": 2091, |
| "truncated": false, |
| "block": 21, |
| "row": 490 |
| }, |
| { |
| "path": "encodermap/misc/clustering.py", |
| "sha256": "b859d9a9f85eb1f8be8bd3b9aed6bceef3050df5c6cb00169195bc093efc9dff", |
| "language": "Python", |
| "lines": 292, |
| "truncated": false, |
| "block": 20, |
| "row": 20170 |
| }, |
| { |
| "path": "encodermap/misc/distances.py", |
| "sha256": "aaed2251e433e02edfd59163412a7893dbd34a00952a042c1bf26d19f500a344", |
| "language": "Python", |
| "lines": 255, |
| "truncated": false, |
| "block": 20, |
| "row": 19797 |
| }, |
| { |
| "path": "encodermap/misc/function_def.py", |
| "sha256": "7a40dcf4cd514855ba5ea3c468717ca6c366aefe1e57261fbb8cff3467f9f75e", |
| "language": "Python", |
| "lines": 61, |
| "truncated": false, |
| "block": 20, |
| "row": 15648 |
| }, |
| { |
| "path": "encodermap/misc/misc.py", |
| "sha256": "5c54f725635a31bd2bb9abf721f2ebbd30a54fd5e5f0159fbb1e59882a4414c9", |
| "language": "Python", |
| "lines": 695, |
| "truncated": false, |
| "block": 20, |
| "row": 21789 |
| }, |
| { |
| "path": "encodermap/misc/rotate.py", |
| "sha256": "1e233528295ebcb49e9460e2b9029ed6bd7e29841dafbb9a797ce5e69ad35c05", |
| "language": "Python", |
| "lines": 607, |
| "truncated": false, |
| "block": 20, |
| "row": 21809 |
| }, |
| { |
| "path": "encodermap/misc/saving_loading_models.py", |
| "sha256": "1f465d2994377304ddf9f6304125a2f0e482990d41cd102eecb0ba4082cf0d4f", |
| "language": "Python", |
| "lines": 1073, |
| "truncated": false, |
| "block": 21, |
| "row": 254 |
| }, |
| { |
| "path": "encodermap/misc/summaries.py", |
| "sha256": "1141cc3b2523ed72a1f818b076122106258ac89d42b7275465e8e332f352f81c", |
| "language": "Python", |
| "lines": 696, |
| "truncated": false, |
| "block": 20, |
| "row": 21913 |
| }, |
| { |
| "path": "encodermap/misc/xarray.py", |
| "sha256": "2772419a0623558550f94d52b4caa18ca78ae4512cd7033871218f280b739913", |
| "language": "Python", |
| "lines": 1040, |
| "truncated": false, |
| "block": 21, |
| "row": 268 |
| }, |
| { |
| "path": "encodermap/misc/xarray_save_wrong_hdf5.py", |
| "sha256": "0fde0055489944806388bcd05a91b46c9f64c8a24b523c0c0b9082673d72e836", |
| "language": "Python", |
| "lines": 376, |
| "truncated": false, |
| "block": 20, |
| "row": 20639 |
| }, |
| { |
| "path": "encodermap/models/__init__.py", |
| "sha256": "e8e377f9bda4c5d520b523e5d3eac3ff6c1374f264443840c87f387ffe579645", |
| "language": "Python", |
| "lines": 28, |
| "truncated": false, |
| "block": 20, |
| "row": 14391 |
| }, |
| { |
| "path": "encodermap/models/layers.py", |
| "sha256": "292806cd6c8771a2290f72efc9043f1c69d8bbcbe565dcaeb1b554bc749b9d9a", |
| "language": "Python", |
| "lines": 1267, |
| "truncated": false, |
| "block": 21, |
| "row": 293 |
| }, |
| { |
| "path": "encodermap/models/models.py", |
| "sha256": "cd78f61c1eeef15ff5c8e4be75d6a946a0323d0ea1525624c2debeb79cfff054", |
| "language": "Python", |
| "lines": 3564, |
| "truncated": false, |
| "block": 21, |
| "row": 532 |
| }, |
| { |
| "path": "encodermap/moldata/__init__.py", |
| "sha256": "2f1dc9aada87bbc25bf0bd1424cb22ccdb41ae572a0d334d31438df486afc3c3", |
| "language": "Python", |
| "lines": 23, |
| "truncated": false, |
| "block": 20, |
| "row": 14199 |
| }, |
| { |
| "path": "encodermap/moldata/moldata.py", |
| "sha256": "86ae16428c2c028e6bc35bd034cf2ae68b165c7fef9bc021540237be58c98944", |
| "language": "Python", |
| "lines": 192, |
| "truncated": false, |
| "block": 20, |
| "row": 19957 |
| }, |
| { |
| "path": "encodermap/parameters/__init__.py", |
| "sha256": "c544b18534d742916889de5285a01745344f5fb8f41daf61c9a1905317ad8db6", |
| "language": "Python", |
| "lines": 23, |
| "truncated": false, |
| "block": 20, |
| "row": 14242 |
| }, |
| { |
| "path": "encodermap/parameters/parameters.py", |
| "sha256": "013d0dd007c252e80a8394e5aed7a70e5ec520a1f0abd3b7ca127f8dc5b0bc30", |
| "language": "Python", |
| "lines": 893, |
| "truncated": false, |
| "block": 21, |
| "row": 201 |
| }, |
| { |
| "path": "encodermap/plot/__init__.py", |
| "sha256": "8e02c610efe8d4ed388f4baee5212ab8078942a04dae287d5e2a26d95ccfc993", |
| "language": "Python", |
| "lines": 23, |
| "truncated": false, |
| "block": 20, |
| "row": 14198 |
| }, |
| { |
| "path": "encodermap/plot/dashboard.py", |
| "sha256": "fca4d2df6f05682baa318d46821d8fcff0bb83a44ff2ab7d79b79c15f12e357b", |
| "language": "Python", |
| "lines": 1400, |
| "truncated": false, |
| "block": 21, |
| "row": 343 |
| }, |
| { |
| "path": "encodermap/plot/interactive_plotting.py", |
| "sha256": "7946deaa6ab0e477415bfa237b76d489fcb355ec82f704d471fe801a51c192a7", |
| "language": "Python", |
| "lines": 2495, |
| "truncated": false, |
| "block": 21, |
| "row": 502 |
| }, |
| { |
| "path": "encodermap/plot/jinja_template.py", |
| "sha256": "1aa8b268672ce09b0319f44343c08c56bcbe55cf59e280ca5392761e8cd9e348", |
| "language": "Python", |
| "lines": 296, |
| "truncated": false, |
| "block": 20, |
| "row": 21003 |
| }, |
| { |
| "path": "encodermap/plot/plotting.py", |
| "sha256": "4782bb58d0a8564481326bcd2d23a9f11d12e102b62eb32c6a96c1d6062927c1", |
| "language": "Python", |
| "lines": 3082, |
| "truncated": false, |
| "block": 21, |
| "row": 507 |
| }, |
| { |
| "path": "encodermap/plot/utils.py", |
| "sha256": "4be762420737c2815f49704507ba3ed09d8eff24e1399624183986f73dc0d454", |
| "language": "Python", |
| "lines": 1039, |
| "truncated": false, |
| "block": 21, |
| "row": 163 |
| }, |
| { |
| "path": "encodermap/trajinfo/__init__.py", |
| "sha256": "ac419ab789f24a8b39b6731526b0e4c78f5a0260f88ef2871ce0fc0994cf6eb6", |
| "language": "Python", |
| "lines": 25, |
| "truncated": false, |
| "block": 20, |
| "row": 14293 |
| }, |
| { |
| "path": "encodermap/trajinfo/info_all.py", |
| "sha256": "7ea2ab10045e0f7159a0097f21f1e030f9ed14c84b7cab788c1afe84a8d5a429", |
| "language": "Python", |
| "lines": 3400, |
| "truncated": false, |
| "block": 21, |
| "row": 527 |
| }, |
| { |
| "path": "encodermap/trajinfo/info_single.py", |
| "sha256": "5a728d27a8fd5951cf4ca05894af0e20c972fcd3c12d4c0904e2af53a3b3201f", |
| "language": "Python", |
| "lines": 2258, |
| "truncated": false, |
| "block": 21, |
| "row": 491 |
| }, |
| { |
| "path": "encodermap/trajinfo/load_traj.py", |
| "sha256": "3a47c39079cf2da09c2a53736a6af786df283d82e13c0c628feceed526b288be", |
| "language": "Python", |
| "lines": 301, |
| "truncated": false, |
| "block": 20, |
| "row": 20359 |
| }, |
| { |
| "path": "encodermap/trajinfo/trajinfo_utils.py", |
| "sha256": "5876064582bc33eb489d40c19a577f4addfe50fd7aef6b647f654bc91380fd49", |
| "language": "Python", |
| "lines": 2447, |
| "truncated": false, |
| "block": 21, |
| "row": 509 |
| }, |
| { |
| "path": "setup.py", |
| "sha256": "9030ddec1e06c1d1711e7954571b8dd6a12fb9c7e6b263d67ccc011ea6fa430b", |
| "language": "Python", |
| "lines": 62, |
| "truncated": false, |
| "block": 20, |
| "row": 15256 |
| }, |
| { |
| "path": "tests/__init__.py", |
| "sha256": "418393cf7813b4a5bdca516dd0344bcdeb7008eb7d654bfd73ecf86e2c8daa21", |
| "language": "Python", |
| "lines": 24, |
| "truncated": false, |
| "block": 20, |
| "row": 14115 |
| }, |
| { |
| "path": "tests/conftest.py", |
| "sha256": "43d81cec85df427af03eafdaa17d0ff37b68dd21202e552dea9eb67a0a799ef1", |
| "language": "Python", |
| "lines": 117, |
| "truncated": false, |
| "block": 20, |
| "row": 17730 |
| }, |
| { |
| "path": "tests/debug_tests.py", |
| "sha256": "e4ad67ea3b106e87867d3e7815f0095cdf22e26151b086669d66f38cba6c4ab5", |
| "language": "Python", |
| "lines": 131, |
| "truncated": false, |
| "block": 20, |
| "row": 17608 |
| }, |
| { |
| "path": "tests/delete_run_directories.py", |
| "sha256": "af1692840d90e3c8378ccb93a32db1c2fed34274309eec5cd8ee9f9d895a5170", |
| "language": "Python", |
| "lines": 130, |
| "truncated": false, |
| "block": 20, |
| "row": 17715 |
| }, |
| { |
| "path": "tests/find_long_comments.py", |
| "sha256": "7eda38706b3a1d796f747870275c3c1dd6307c7e5adf1983228731f3386a10db", |
| "language": "Python", |
| "lines": 77, |
| "truncated": false, |
| "block": 20, |
| "row": 16051 |
| }, |
| { |
| "path": "tests/find_undocumented_package_parts.py", |
| "sha256": "584a348198dfb4ceeb2de584c9ce63eb41aa43b286a01cc8cec99f52e23e641f", |
| "language": "Python", |
| "lines": 77, |
| "truncated": false, |
| "block": 20, |
| "row": 16027 |
| }, |
| { |
| "path": "tests/import_with_beartype.py", |
| "sha256": "5e3c0ecb8221bc378c6d01dac9a098ecc614254e8ea2858ff401cb16403fd9d8", |
| "language": "Python", |
| "lines": 34, |
| "truncated": false, |
| "block": 20, |
| "row": 14456 |
| }, |
| { |
| "path": "tests/long_training.py", |
| "sha256": "81eb98e13aeb6f43aa23614ec5eda402d050299c0f46acab275fd9f9e9a2331e", |
| "language": "Python", |
| "lines": 801, |
| "truncated": false, |
| "block": 21, |
| "row": 8 |
| }, |
| { |
| "path": "tests/run_docbuild_test_and_cover.py", |
| "sha256": "0975763cbb6515fc5369cdcdf5f770b04f70e27de9681434352b7c3c6734a6d2", |
| "language": "Python", |
| "lines": 889, |
| "truncated": false, |
| "block": 21, |
| "row": 26 |
| }, |
| { |
| "path": "tests/run_doctests.py", |
| "sha256": "67a305bd58ba1232b886f5e7381654e97f73d311435fe7b72586ae81d510bb07", |
| "language": "Python", |
| "lines": 127, |
| "truncated": false, |
| "block": 20, |
| "row": 17405 |
| }, |
| { |
| "path": "tests/run_two_tests.py", |
| "sha256": "1931a8dff2c48a0f9e15f58cbbd4d720bc9cf9db2878b5d3b3b679582295297c", |
| "language": "Python", |
| "lines": 119, |
| "truncated": false, |
| "block": 20, |
| "row": 17349 |
| }, |
| { |
| "path": "tests/test_angles.py", |
| "sha256": "d93fd96a54594f84af9dcdeb6f61ced22e562954982475dab33d4b8059a0306f", |
| "language": "Python", |
| "lines": 154, |
| "truncated": false, |
| "block": 20, |
| "row": 18233 |
| }, |
| { |
| "path": "tests/test_autoencoder.py", |
| "sha256": "57db02110f5d574f0e58d1eca2bcdbc4a909e071ea740e27fe3b4369eb4c637d", |
| "language": "Python", |
| "lines": 4273, |
| "truncated": false, |
| "block": 21, |
| "row": 535 |
| }, |
| { |
| "path": "tests/test_backmapping_em1_em2.py", |
| "sha256": "bc3802dbe0b05cd47d388ce26132175c70015dd99a1a90a7c2888c5674c263d1", |
| "language": "Python", |
| "lines": 2221, |
| "truncated": false, |
| "block": 21, |
| "row": 486 |
| }, |
| { |
| "path": "tests/test_dihedral_to_cartesian.py", |
| "sha256": "327d26d8cd404b6411259006a55d56388389d363d2dcd90f6f32a5f47cfaecb8", |
| "language": "Python", |
| "lines": 282, |
| "truncated": false, |
| "block": 20, |
| "row": 20235 |
| }, |
| { |
| "path": "tests/test_doctests.py", |
| "sha256": "6003a98d551edba33a290abb104b0aba3923952b264b23b3ae0e32503c035b5e", |
| "language": "Python", |
| "lines": 103, |
| "truncated": false, |
| "block": 20, |
| "row": 17172 |
| }, |
| { |
| "path": "tests/test_featurizer.py", |
| "sha256": "64cd3148273ae70d3ae5d055591905c6d9ba717bb12d4df80da132d385575cd6", |
| "language": "Python", |
| "lines": 3186, |
| "truncated": false, |
| "block": 21, |
| "row": 522 |
| }, |
| { |
| "path": "tests/test_interactive_plotting.py", |
| "sha256": "b0eee93f6b7a953276a4e0e4502ea4ade3322816613d73122180f8673ccb4523", |
| "language": "Python", |
| "lines": 401, |
| "truncated": false, |
| "block": 20, |
| "row": 21136 |
| }, |
| { |
| "path": "tests/test_losses.py", |
| "sha256": "d5858950a8851cec1dc9492340a1deb46e10245aca434752e9bdd27d56ef95b2", |
| "language": "Python", |
| "lines": 995, |
| "truncated": false, |
| "block": 21, |
| "row": 214 |
| }, |
| { |
| "path": "tests/test_moldata.py", |
| "sha256": "99d8ac167b550078ab54d37cb9dab8c4ce32cd1db70cb318d6e5d99dd0769753", |
| "language": "Python", |
| "lines": 100, |
| "truncated": false, |
| "block": 20, |
| "row": 16992 |
| }, |
| { |
| "path": "tests/test_non_backbone_atoms.py", |
| "sha256": "44bda2091f19a443b4338e3a08918551cc94db6048ac31a4d2c8333a30cc6925", |
| "language": "Python", |
| "lines": 149, |
| "truncated": false, |
| "block": 20, |
| "row": 18273 |
| }, |
| { |
| "path": "tests/test_notebooks.py", |
| "sha256": "1be2051bbc1c0c826299ba75c1cf1117562a9c28310cf746bcbe8729d7bb4425", |
| "language": "Python", |
| "lines": 179, |
| "truncated": false, |
| "block": 20, |
| "row": 19250 |
| }, |
| { |
| "path": "tests/test_optional_imports.py", |
| "sha256": "92e32c1389feece60a8a9d9955dd201ecc844d4197d9a442f09f05c9a81c3ace", |
| "language": "Python", |
| "lines": 68, |
| "truncated": false, |
| "block": 20, |
| "row": 16114 |
| }, |
| { |
| "path": "tests/test_pairwise_distances.py", |
| "sha256": "1591a1f233d5bbfa081e5bf65d53f9a470e796086cd7dcbb425515a50ae4475c", |
| "language": "Python", |
| "lines": 251, |
| "truncated": false, |
| "block": 20, |
| "row": 19928 |
| }, |
| { |
| "path": "tests/test_project_structure.py", |
| "sha256": "86f3e4e8b4bef276136f7fcf5fa1dabfabe8fe121958619da87934cdf6119c49", |
| "language": "Python", |
| "lines": 631, |
| "truncated": false, |
| "block": 20, |
| "row": 21960 |
| }, |
| { |
| "path": "tests/test_tf1_tf2_deterministic.py", |
| "sha256": "7e087dccdddf098c863d061e991e114cd0636db77d9845eeef291df0a5fd7236", |
| "language": "Python", |
| "lines": 2841, |
| "truncated": false, |
| "block": 21, |
| "row": 523 |
| }, |
| { |
| "path": "tests/test_trajinfo.py", |
| "sha256": "154cb3af16e2fcfe04fc1241ec6a36eb2f027e52a7bdb060935f786ffece13ee", |
| "language": "Python", |
| "lines": 2581, |
| "truncated": false, |
| "block": 21, |
| "row": 506 |
| }, |
| { |
| "path": "tests/test_xarray.py", |
| "sha256": "e86cd6475aac4cc4b387190251cf1eeb6f335132b7a71a8b12455886b7c58d26", |
| "language": "Python", |
| "lines": 106, |
| "truncated": false, |
| "block": 20, |
| "row": 17398 |
| }, |
| { |
| "path": "tutorials/build.sh", |
| "sha256": "64d4d702058c03332c25f48efae98f81ca30029e062f1a430dc939ad27315075", |
| "language": "Shell", |
| "lines": 1, |
| "truncated": false, |
| "block": 21, |
| "row": 1735 |
| }, |
| { |
| "path": "tutorials/docker/ldap_client/ldap_client_entrypoint.sh", |
| "sha256": "bf4e74f0fc9ae47fefb7e0a4d36229c81a5c212669f676bf234b6636d294180e", |
| "language": "Shell", |
| "lines": 29, |
| "truncated": false, |
| "block": 21, |
| "row": 2136 |
| }, |
| { |
| "path": "tutorials/docker/ldap_client/nfs_server_entrypoint.sh", |
| "sha256": "f3797124a695a20012553b51f5427de3b217619d4eb318597cba06091614707e", |
| "language": "Shell", |
| "lines": 14, |
| "truncated": false, |
| "block": 21, |
| "row": 1909 |
| }, |
| { |
| "path": "tutorials/docker/ldap_server/ldapmodify.sh", |
| "sha256": "d27e74a1b3f288be9527bf228ef19b710016f62776961fcee0f2d122f5f4a3bd", |
| "language": "Shell", |
| "lines": 6, |
| "truncated": false, |
| "block": 21, |
| "row": 1813 |
| }, |
| { |
| "path": "tutorials/docker/local_template.sh", |
| "sha256": "f3c822eb71c3e53ff6d701463ca380be30aab26b314ba4f895e08f05d0ae2c3a", |
| "language": "Shell", |
| "lines": 7, |
| "truncated": false, |
| "block": 21, |
| "row": 1785 |
| }, |
| { |
| "path": "tutorials/docker/minimal_job.sh", |
| "sha256": "055a99453f52fc417bcde6d6dc6eed31a56fc00d1b49180ac3a31dabc60873c1", |
| "language": "Shell", |
| "lines": 12, |
| "truncated": false, |
| "block": 21, |
| "row": 1861 |
| }, |
| { |
| "path": "tutorials/docker/modules/GMXRC.bash", |
| "sha256": "eaaffa9ae914efa035e17e03f69314c8a1cda9c6e01db3f8e2df3d63d4a20420", |
| "language": "Shell", |
| "lines": 100, |
| "truncated": false, |
| "block": 21, |
| "row": 2612 |
| }, |
| { |
| "path": "tutorials/docker/modules/build_and_test.sh", |
| "sha256": "b58e04fcdd1c1a75162bee90a5dbd984bf8ecfa8268dd38cdd139565b3b143b5", |
| "language": "Shell", |
| "lines": 6, |
| "truncated": false, |
| "block": 21, |
| "row": 1810 |
| }, |
| { |
| "path": "tutorials/docker/modules/liblog.sh", |
| "sha256": "925919c52abeb50733c9b174a0e6ac334eaba44583a42d9eb498c3054299b826", |
| "language": "Shell", |
| "lines": 112, |
| "truncated": false, |
| "block": 21, |
| "row": 2527 |
| }, |
| { |
| "path": "tutorials/docker/modules/profile.sh", |
| "sha256": "867f13179a4181c60dd0404335a149edf0129d79b640f2a0aef14db0ca5c3ab0", |
| "language": "Shell", |
| "lines": 30, |
| "truncated": false, |
| "block": 21, |
| "row": 2063 |
| }, |
| { |
| "path": "tutorials/docker/modules/test.sh", |
| "sha256": "f5e7def0d59abc7160d0569943611fb26199b3d17197081a5a1ffd0eccf6e912", |
| "language": "Shell", |
| "lines": 49, |
| "truncated": false, |
| "block": 21, |
| "row": 2336 |
| }, |
| { |
| "path": "tutorials/docker/modules/test_modules_entrypoint.sh", |
| "sha256": "dfd7bd3e528c304e9b949a9638228ebfe9e17468d5e3184f805ece75072e57dc", |
| "language": "Shell", |
| "lines": 13, |
| "truncated": false, |
| "block": 21, |
| "row": 1896 |
| }, |
| { |
| "path": "tutorials/docker/sh_libs/libfs.sh", |
| "sha256": "f9773aa90469bff5bf6a5acaf483b93da354ff4da9abc70d3d4011f5672033aa", |
| "language": "Shell", |
| "lines": 191, |
| "truncated": false, |
| "block": 21, |
| "row": 2697 |
| }, |
| { |
| "path": "tutorials/docker/sh_libs/libldapclient.sh", |
| "sha256": "03d5da75f7051375a8dafe3f2110033314b8deb391b064331a42213d745c4b43", |
| "language": "Shell", |
| "lines": 221, |
| "truncated": false, |
| "block": 21, |
| "row": 2714 |
| }, |
| { |
| "path": "tutorials/docker/sh_libs/liblog.sh", |
| "sha256": "925919c52abeb50733c9b174a0e6ac334eaba44583a42d9eb498c3054299b826", |
| "language": "Shell", |
| "lines": 112, |
| "truncated": false, |
| "block": 21, |
| "row": 2527 |
| }, |
| { |
| "path": "tutorials/docker/sh_libs/libos.sh", |
| "sha256": "698f5a5b2f2b0a13abd39d567b5b714b5256aa6b5ab4a8b2d097b6d17f05fb3e", |
| "language": "Shell", |
| "lines": 555, |
| "truncated": false, |
| "block": 21, |
| "row": 2771 |
| }, |
| { |
| "path": "tutorials/docker/sh_libs/libvalidations.sh", |
| "sha256": "027b0b30988ce40b11d1f78f2345706d63643d3df6e566813dbe8fc7b18198eb", |
| "language": "Shell", |
| "lines": 264, |
| "truncated": false, |
| "block": 21, |
| "row": 2718 |
| }, |
| { |
| "path": "tutorials/docker/short_test.sh", |
| "sha256": "63421bf48f5f281e96a429dc34eb56564cf1a7428ee69bd08388e1c7b3c55e19", |
| "language": "Shell", |
| "lines": 42, |
| "truncated": false, |
| "block": 21, |
| "row": 2398 |
| }, |
| { |
| "path": "tutorials/docker/slurm-old/slurm_db_entrypoint.sh", |
| "sha256": "d23eb1e8b83decc7006f5130cec4cda969b342a3dca7757c6b48d02591a7ffd0", |
| "language": "Shell", |
| "lines": 32, |
| "truncated": false, |
| "block": 21, |
| "row": 2149 |
| }, |
| { |
| "path": "tutorials/docker/slurm-old/slurm_master_entrypoint.sh", |
| "sha256": "7af1f100a523160b813f07ba57617689abe08ba49882b4b97027e7c5c347d95c", |
| "language": "Shell", |
| "lines": 42, |
| "truncated": false, |
| "block": 21, |
| "row": 2376 |
| }, |
| { |
| "path": "tutorials/docker/slurm-old/slurm_node_entrypoint.sh", |
| "sha256": "e2a74417a4ec8edd4c89105ea03c870acaa5b88435bb27d3e9984ad3803bf344", |
| "language": "Shell", |
| "lines": 31, |
| "truncated": false, |
| "block": 21, |
| "row": 2064 |
| }, |
| { |
| "path": "tutorials/docker/slurm-old/teardown.sh", |
| "sha256": "e381012f9d31c9f0c90fe1a13b0b9a94fa43d8422c4dc42a1c446f12f2b4981f", |
| "language": "Shell", |
| "lines": 4, |
| "truncated": false, |
| "block": 21, |
| "row": 1743 |
| }, |
| { |
| "path": "tutorials/docker/slurm_db/slurm_db_entrypoint.sh", |
| "sha256": "bc627324cf5a309a8ed9781629054092348d1b79aa72db2fa3f477838300c79e", |
| "language": "Shell", |
| "lines": 44, |
| "truncated": false, |
| "block": 21, |
| "row": 2296 |
| }, |
| { |
| "path": "tutorials/docker/slurm_master/slurm_master_entrypoint.sh", |
| "sha256": "76ecad0e17a7ac7472394f04dd578893573349f1ec14c170fe477024c2a4702d", |
| "language": "Shell", |
| "lines": 34, |
| "truncated": false, |
| "block": 21, |
| "row": 2233 |
| }, |
| { |
| "path": "tutorials/docker/slurm_node/run_dask_tests_on_slurm.sh", |
| "sha256": "1165e2296c760fb78b7b54da4d576aedaada78120b5a73fad0715e14ebb795e2", |
| "language": "Shell", |
| "lines": 35, |
| "truncated": false, |
| "block": 21, |
| "row": 2210 |
| }, |
| { |
| "path": "tutorials/docker/slurm_node/slurm_node_entrypoint.sh", |
| "sha256": "0f0b6891a3a369e50ecc157e1580504f01ea24899b3736906f5b3d19d167a743", |
| "language": "Shell", |
| "lines": 38, |
| "truncated": false, |
| "block": 21, |
| "row": 2228 |
| }, |
| { |
| "path": "tutorials/docker/slurm_node/test_slurm_node.sh", |
| "sha256": "d2cbddbe69c65441c79d242c8499f1a301b3df0534ebd0695f86daaac87a8e22", |
| "language": "Shell", |
| "lines": 62, |
| "truncated": false, |
| "block": 21, |
| "row": 2453 |
| }, |
| { |
| "path": "tutorials/docker/slurm_node_w_prometheus/slurm_node_w_prometheus_entrypoint.sh", |
| "sha256": "8cbc00dcafa4a0528b009e71e807b1cf2bd62bbc4af57d8f017c92b3f4e3c43f", |
| "language": "Shell", |
| "lines": 46, |
| "truncated": false, |
| "block": 21, |
| "row": 2381 |
| }, |
| { |
| "path": "tutorials/docker/start_slurm.sh", |
| "sha256": "49ad4646929f681c61a6a9e8e41de3a876afc238c5ef19e6a3001d341c9f4c55", |
| "language": "Shell", |
| "lines": 593, |
| "truncated": false, |
| "block": 21, |
| "row": 2786 |
| }, |
| { |
| "path": "tutorials/docker/teardown.sh", |
| "sha256": "569172e299610cfbc0f9c66ab7ced399f2693ec8901d42515ca6e55314a30934", |
| "language": "Shell", |
| "lines": 4, |
| "truncated": false, |
| "block": 21, |
| "row": 1764 |
| }, |
| { |
| "path": "tutorials/docker/template.sh", |
| "sha256": "04c5f53a0ef990fb3f9cbe431c18e07e150b891606107bbb212170f750ee7807", |
| "language": "Shell", |
| "lines": 45, |
| "truncated": false, |
| "block": 21, |
| "row": 2173 |
| }, |
| { |
| "path": "tutorials/docker/test_in_docker.sh", |
| "sha256": "894f28e1dfa11692eb32ea65624c6267e6c77ff56bd88e649257624df20e9121", |
| "language": "Shell", |
| "lines": 38, |
| "truncated": false, |
| "block": 21, |
| "row": 2148 |
| }, |
| { |
| "path": "tutorials/install_encodermap_google_colab.sh", |
| "sha256": "fea7f4bc652fffce06970790650d49c7145562caf50a3bd70ea5fd6560827e08", |
| "language": "Shell", |
| "lines": 74, |
| "truncated": false, |
| "block": 21, |
| "row": 2496 |
| }, |
| { |
| "path": "tutorials/notebooks_MD/01_Introduction_to_Trajectory_Ensembles.ipynb", |
| "sha256": "519fa3399deb5dc1f5b0f9d4cff7069ac896cf6b4273bdbc2137fa53923ebeaf", |
| "language": "Jupyter", |
| "lines": 988, |
| "truncated": false, |
| "block": 20, |
| "row": 8545 |
| }, |
| { |
| "path": "tutorials/notebooks_MD/01_Understanding_MD.ipynb", |
| "sha256": "59b7f316c328e82b717cb12c72acd3a7837ca5b969321caa82c50c24e91874a9", |
| "language": "Jupyter", |
| "lines": 104, |
| "truncated": false, |
| "block": 20, |
| "row": 7832 |
| }, |
| { |
| "path": "tutorials/notebooks_MD/01_Working_with_trajectory_ensembles.ipynb", |
| "sha256": "a2ddb1804419d1d2d1d685e1d3cf61bccc5034e4f8be92581455a97193aa0504", |
| "language": "Jupyter", |
| "lines": 1143, |
| "truncated": false, |
| "block": 20, |
| "row": 8555 |
| }, |
| { |
| "path": "tutorials/notebooks_MD/02_Ub_mutants.ipynb", |
| "sha256": "a35b5865d3414bbc3c08b218732e1f27813b635a24bd576446e2a3f79ce14a00", |
| "language": "Jupyter", |
| "lines": 935, |
| "truncated": false, |
| "block": 20, |
| "row": 8509 |
| }, |
| { |
| "path": "tutorials/notebooks_customization/01_custom_scalars_to_tensorboard.ipynb", |
| "sha256": "7d8e7d625dce862439dfdaccda21328475333a59b8bf0cb6599a1bf49cb6ae6d", |
| "language": "Jupyter", |
| "lines": 372, |
| "truncated": false, |
| "block": 20, |
| "row": 8382 |
| }, |
| { |
| "path": "tutorials/notebooks_customization/02_custom_loss_functions.ipynb", |
| "sha256": "b09a25b0ad005433e869902ab97571c559b74bb0f128b9e04b518db4918612ee", |
| "language": "Jupyter", |
| "lines": 876, |
| "truncated": false, |
| "block": 20, |
| "row": 8527 |
| }, |
| { |
| "path": "tutorials/notebooks_customization/03_custom_images.ipynb", |
| "sha256": "1a0d85e218576c9c0ee9eb20ec281a13f81040343f743f4e557d0e11bde2df85", |
| "language": "Jupyter", |
| "lines": 392, |
| "truncated": false, |
| "block": 20, |
| "row": 8335 |
| }, |
| { |
| "path": "tutorials/notebooks_customization/04_learning_rate_schedulers.ipynb", |
| "sha256": "195a03ac12e6fbf08b25ef57a10af68ef8666abfd173ae77f8259adb1ffc6fe0", |
| "language": "Jupyter", |
| "lines": 266, |
| "truncated": false, |
| "block": 20, |
| "row": 8155 |
| }, |
| { |
| "path": "tutorials/notebooks_intermediate/01_explanation_of_loss_functions.ipynb", |
| "sha256": "05fe01774758e1d1eee6f6508f1aa37979336a49387d843304cddbcd392c6945", |
| "language": "Jupyter", |
| "lines": 55, |
| "truncated": false, |
| "block": 20, |
| "row": 7646 |
| }, |
| { |
| "path": "tutorials/notebooks_intermediate/02_training_with_different_topologies.ipynb", |
| "sha256": "d732f71b1f54830b563b05b0acc59c27f9acb30f8e3f10426101290c79940a7f", |
| "language": "Jupyter", |
| "lines": 240, |
| "truncated": false, |
| "block": 20, |
| "row": 8129 |
| }, |
| { |
| "path": "tutorials/notebooks_intermediate/03_dask_featurization.ipynb", |
| "sha256": "c7325d99e93a6984a1c020bf83ef318e59217bae580c2eb65f6ceddbbb06818d", |
| "language": "Jupyter", |
| "lines": 2, |
| "truncated": false, |
| "block": 3, |
| "row": 7034 |
| }, |
| { |
| "path": "tutorials/notebooks_starter/01_Basic_Usage-Cube_Example.ipynb", |
| "sha256": "eead08a27a40743522bb15d81e2face2fc2de534b2e02a06d1d527ff7ed25c5b", |
| "language": "Jupyter", |
| "lines": 237, |
| "truncated": false, |
| "block": 20, |
| "row": 8275 |
| }, |
| { |
| "path": "tutorials/notebooks_starter/02_Advanced_Usage-Asp7_Example.ipynb", |
| "sha256": "349651876ba62e53f06e28679ab03646b5d0891221341889f58c4479044c0cc3", |
| "language": "Jupyter", |
| "lines": 521, |
| "truncated": false, |
| "block": 20, |
| "row": 8478 |
| }, |
| { |
| "path": "tutorials/notebooks_starter/03_Your_Data.ipynb", |
| "sha256": "d8ab7da7abff31d5459883fdb235313a1cc2831351dbff107c57cbbd06b45e0e", |
| "language": "Jupyter", |
| "lines": 96, |
| "truncated": false, |
| "block": 20, |
| "row": 7813 |
| }, |
| { |
| "path": "tutorials/notebooks_tensorflow1/01_Basic_Usage-Cube_Example.ipynb", |
| "sha256": "37c5c14fbd07ac15d8f3aafdda7963ac8eafe913a64d8368d6f1cb75bb94b456", |
| "language": "Jupyter", |
| "lines": 142, |
| "truncated": false, |
| "block": 20, |
| "row": 8132 |
| }, |
| { |
| "path": "tutorials/notebooks_tensorflow1/02_Advanced_Usage-Asp7_Example.ipynb", |
| "sha256": "9e0a36828b83986349dafbfac800d0380c92f94e9ee0e02782d2ab60956dfdfe", |
| "language": "Jupyter", |
| "lines": 229, |
| "truncated": false, |
| "block": 20, |
| "row": 8371 |
| }, |
| { |
| "path": "tutorials/notebooks_tensorflow1/03_Your_Data.ipynb", |
| "sha256": "7f153f652fe66d26c262a18efde115a686b7393a79da9952cd9af51f4046a00b", |
| "language": "Jupyter", |
| "lines": 54, |
| "truncated": false, |
| "block": 20, |
| "row": 7675 |
| }, |
| { |
| "path": "tutorials/notebooks_tensorflow1/clear_outputs.sh", |
| "sha256": "7c0bc1bcfac3cfa2956d24571d613d83e6deafd9f8a27e2351b548c4def104ae", |
| "language": "Shell", |
| "lines": 8, |
| "truncated": false, |
| "block": 21, |
| "row": 1866 |
| }, |
| { |
| "path": "tutorials/run.sh", |
| "sha256": "f052511f24665ba0cfba507e54d8bf034c57690c5ec828aba3856380c09c9cce", |
| "language": "Shell", |
| "lines": 2, |
| "truncated": false, |
| "block": 21, |
| "row": 1831 |
| }, |
| { |
| "path": "versioneer.py", |
| "sha256": "2e347b300f195c6f1d565b1475152d7c342a2cc7ed4324cca020cc7335a37798", |
| "language": "Python", |
| "lines": 2358, |
| "truncated": false, |
| "block": 21, |
| "row": 488 |
| } |
| ] |
| } |
