Parser for ORCA output files.
Project description
ORCA output parser
Installation
pip install orca-rs
Usage
from orca_rs import parse
output = parse("orca-results.out")
import pprint
pprint.pprint(output)
# {'soc_matrix': {'eigenvectors': [{'elements': [{'imag': 0.8511099815368652,
# 'ms': 0,
# 'real': -0.5249800086021423,
# 'root': 0,
# 'spin': 0,
# 'weight': 0.9999899864196777}],
# 'energy': 0.0,
# 'n': 0},
# {'elements': [{'imag': 0.5458400249481201,
# 'ms': 0,
# 'real': -0.07343000173568726,
# 'root': 1,
# 'spin': 1,
# 'weight': 0.3033300042152405},
# {'imag': 0.15578000247478485,
# 'ms': -1,
# 'real': 0.5692600011825562,
# 'root': 1,
# 'spin': 1,
# 'weight': 0.34832999110221863},
# {'imag': 0.00019999999494757503,
# 'ms': 1,
# 'real': 0.5901899933815002,
# 'root': 1,
# 'spin': 1,
# 'weight': 0.34832999110221863}],
# 'energy': 24397.099609375,
# 'n': 1},
# ...
# ]
# }
# }
Project details
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SHA256 | 2b6cbbb8a843cd2f148df4b27e65c7c59ba0348029ed418ce8d4f599020bee04 |
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SHA256 | caf8363989599c80ef656b500ae3106406a4a599ff873b6324710cb123d5e5e8 |
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MD5 | 79c2daf0d6617aac2f5963c8641caeb9 |
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SHA256 | 0fde7e54d6b32af7c5328fc211c5e90f18d0c00ce52aa553f4664ac2a95ca8d5 |
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MD5 | c776e1791ec3b9105aa539498f3d1bac |
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SHA256 | 5a2c3536d2ca53d80963f79a2383f8c0e79ee655a0df71e23a366f0a08eb1211 |
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MD5 | a9da7319f2ecb6c0d8c1fbaa7531eb7d |
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SHA256 | e23b559eef9252ae372cc6bfc076678244541a22019e795cd5f88c389afbfb49 |
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MD5 | 1adf7cb8b7a01f00f182c25c5136a8d7 |
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MD5 | f718b111a42b070276fd00d81c58dc30 |
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SHA256 | e3f3b7d5b82769fe3d1d6678abdd48753d319f3b23e7ec6f0cd09f296e85d026 |
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MD5 | 494150c8d746f63c5bedb432b1d4a3f7 |
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SHA256 | c30096ec65b5b0a2fd57248fec56a28f2a025d08c603c0dc7c7bc7b9e4aac37f |
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MD5 | 17944dd906600b661f363b93ec831aab |
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SHA256 | d585f04a63106315b4be9f4dc6c802c4c92fa2f055019dc2a83d3a35d0a1799c |
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MD5 | bbffd38a08b919134093343d135dc34b |
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BLAKE2b-256 | 86d91c3ef08c5eecac5d735e37de46520a1748de95a2a69cd6a15efb6f443c20 |
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SHA256 | 73f5ec141cc43bfee07f6cc428d99a970c860bfd3d165695e3be63353135d5e0 |
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MD5 | 96072c72ecc05bebf7337e5d4154c759 |
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BLAKE2b-256 | 67cb5b271a197d0587f3129740bb5c79e91a4e5b6d619409440469398bd81165 |
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Hashes for orca_rs-0.1.2-cp312-none-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | a326632c621fb97e948f6e099ef36b154a8957648a90f2f512f39c5227bea454 |
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MD5 | e3cae0c94bb479563c8c89118c619367 |
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BLAKE2b-256 | 8a945915fd7e9e71242b21f976a46772cea9501f733477329c56f6ad9226ce1e |
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Hashes for orca_rs-0.1.2-cp312-none-win32.whl
Algorithm | Hash digest | |
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SHA256 | bdd612fa27a94b129d3906a14233bf031c69a3e87a8f2ddf9e8047f00cd708b0 |
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MD5 | ea3bc465553b5e1f2e8e63dfdb788129 |
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Hashes for orca_rs-0.1.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 60772624b5f9a0b7869b198b3b6f2ef87128b2af746d6e450063065297e74e51 |
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MD5 | f9610a0f4c205cc438a532fda41309db |
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BLAKE2b-256 | 6abb19301a24361532a795a75ac17e28c5a0c1926e5860305e27b73ee98b8659 |
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Hashes for orca_rs-0.1.2-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4c94be8fc51efdefb411340325fc7cd3fe49997a5eba41453b63f13b9dc2fd48 |
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MD5 | cf65ae877dc3f0703b6a911d7aac795b |
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BLAKE2b-256 | a11152157b6e0a3cbb795be71aa03b22ec6c41dd72dc5cfddf2bb0b0f588455f |
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Hashes for orca_rs-0.1.2-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 09be51708e3f99601dff588efab00063ff008923a72cf0214e320237b3a3c7bd |
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MD5 | 61c239927b170242e87c26fe01a12366 |
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BLAKE2b-256 | 550650311b7cbe5cce145b9870a47149a738b8bbda9099ba7d26ff934d624eb6 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | db994d6f914082775d59a089135ccf61b08eb63e5bd4d504052c902da567208d |
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MD5 | bc3d917d7e44d3b80ce56a5efe8d6cdb |
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BLAKE2b-256 | 7b05be8ac98916a4df9700b81a32887c3da464f1829c473a38baa9ef663939b7 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 47d67dc1c1a8756e1ab65012260f93dd6a3df47701d0e336439316ba8f51cb7e |
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MD5 | eff4cf27281b6b271bf932caae531c45 |
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BLAKE2b-256 | af6b47c5a5c32872f75b976e51f284fa1cd2a1ee7cb2b5c25ee0e3680966e625 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 6a74afb3d12a366780c8adb64fe1100501031a098250ba2b56bf2aa571272ebf |
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MD5 | 2fc45a0e7e2706d1020843f157bc46bb |
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BLAKE2b-256 | 40a7ae0e1a49564fe80629aadb270c3a1f74967c04a39951b26a7ccd5e460a93 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | bbc20f02a464dc57afd70458e1e027679c1081300586d5e34bd43232b499a373 |
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MD5 | 4002c92d77d5f6179f179aaeba1bed31 |
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BLAKE2b-256 | f24e03fd2f6ee50c88bb9fa18dbaf945aea1769bfaa89e6bac01bd36a16b3493 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | d0ea108a533b9c096e7b5d20c3aeca8e542679dbc14ec5adad34d8265fb02458 |
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MD5 | 0f9883e3a009d05ad4f3941dde0cdee2 |
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BLAKE2b-256 | 7059b2f4128ff1d854dc360ff6e39ed221284a344052bb51762b084aeee5f4cf |
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Hashes for orca_rs-0.1.2-cp311-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d5ecbdcc54ee0372c3e2286cc2c2f3294ed2a8391d454e1613c63713cc9f6eb5 |
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MD5 | ce9adf6015d70a6b5816e275f721d69d |
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BLAKE2b-256 | 23154794ff2501862b4a9f49a382824b312fc6d4fda4eb9662de2077c907c420 |
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Hashes for orca_rs-0.1.2-cp311-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1d1d007c470c94954e39cf1e3b433e6b6472a07308e31ff279d1142037a0ae54 |
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MD5 | 0b0ea19b2008bfc70f2b47f0e18b7cb4 |
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BLAKE2b-256 | b6aad0add66e832b5b0035f8e3b199b513eca0767a6a913a230da28c8628a4e0 |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c8d7e033aa22957faaa5f2ee49dd99bc20caa3c280f610afcd651b3e6a35f9c4 |
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MD5 | 97b60e82a57e22f44ebebac19d6f9cf7 |
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BLAKE2b-256 | ca5feeea39364ceefd606f5102dc4625b413f60632d8348def1633173cd1569d |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 70a0b3dcc17aa7215170d4d4cd73221bd121a1e203fc15b9ddbd4756c40891da |
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MD5 | 438acc39b80197e4fc98e1487e319c30 |
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BLAKE2b-256 | 27ac6bc094e4c9ab46ae929921cbe0030f8a19d1480f0eb3955d3b667663f222 |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 88686681b2496b91e7d0d0c1ad14bb8813d3372224cf57d83a8236d79c08b01b |
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MD5 | 98904a224a53b926b0028091e19a42d0 |
|
BLAKE2b-256 | 7ff0d8ecf74e153a2c9def7931909616046fe7c882514fabd17f3d85e749ec26 |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8cbfe6d497dac27c7c9ad34ab86f4ccc419bce8f932163e88dd7359b156c78ba |
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MD5 | 14c1730f8898da0ac9cbe120eefef5c2 |
|
BLAKE2b-256 | 7e6a32e4e3e8e25f04a34d04c4fe6b193302443980ba7e41f26a9b57ea1b0fc8 |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d03d238e944c883016d9d130f447e9e5c2f20544fde2eec0f8c2ad735f07619f |
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MD5 | 8ef0a9c29ea55ff61c17277ff17e86d5 |
|
BLAKE2b-256 | d9504c0ee01c2b748de5a4dcbb0f0e321d936ce57e83a8d36c6e7f6838693761 |
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Hashes for orca_rs-0.1.2-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 18dc85de9966ccdaada6ae07f3303d373b46856da2e43e9c4fdbdc8623bec63d |
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MD5 | 1bbac846cfe12180131498bd0c0155d3 |
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BLAKE2b-256 | cc474d02e6bf93e55757498039367cbf6c6ed664c66a0f770a6d3484ba1e08fe |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | b9ff2ee452394f6698934d15e4c93bd6875667de4404864cec5ce9458241a249 |
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MD5 | 64f00f44d26b21e50a0e14803919f36a |
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BLAKE2b-256 | 3a8c299aed710295220e14fc25b623d6ba957a05196102a5699609dcf42f22f1 |
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Hashes for orca_rs-0.1.2-cp311-cp311-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 2896c715e18c8cee8ff5069835fc0d6da55075361a83bf0a66c8e7add90ff31a |
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MD5 | 6a0c7792f3f76fc48db1a8e7b69b2c32 |
|
BLAKE2b-256 | 77158896d31a6eb3baa1c479d8655e243b06c4ee1b21128e1b732bea19345994 |
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Hashes for orca_rs-0.1.2-cp310-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | bc2f31ecf10dfec8a1b8416fdaba4905da1fa1de74240a90e680b353b9311fcc |
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MD5 | 22bcdfd12c8a37e8421b29a743926c6c |
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BLAKE2b-256 | a5bc21c77d794dd40b3c3c7753de8b1ada329a4aa7b7400cee6623f9bce94502 |
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Hashes for orca_rs-0.1.2-cp310-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 656cb2379fb97cd6bd56415b8c4e64c854e3da5406cc7c706d3bc29eca3e42f9 |
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MD5 | 164deb78e7286a1d5b98e88428a759ed |
|
BLAKE2b-256 | 25e083f0e697ba333daf1d47b3a5c7afd505df31fc86fd58d858de9bd925bb4f |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0b815d5cc2c5e628f909a8a4b2d0ea2f260a0109baed0a5996f9a6a52002ad7b |
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MD5 | 0edb5290786eeb4c0761b2611a884c3d |
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BLAKE2b-256 | 70b0590e5decf3c5cdc8cd55085f3d72b8bb079664f739f88d24e81e819a7c62 |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6714c89232f644b41862fe9473407c36cfe250cac3f3bd15f754f2a6722abb51 |
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MD5 | 19fcbce49c1d605b9de8bbde6219e2dd |
|
BLAKE2b-256 | 8dcf9babb85eb3ea99587a49930461828736d977daeb4d7dd84ec1139d57893e |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4fe8fa8681ab29f3cad98d4accdb704fffddec092fec4cc98f61c1771351156f |
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MD5 | c5123201deca8d5004e8edb398e210cf |
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BLAKE2b-256 | 77276f8fb87cae76dfba9014bf3e730ad74011d891c3d5631d91a5852865fab6 |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 151ca4366f30b960fb7b2ebc4d4d85e6e5c9d7c2728b41d29ad8795e93bffcf9 |
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MD5 | cc82538218f52fe55dc50e8a2db4a687 |
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BLAKE2b-256 | cafffa644d12ed87c725da6b8767260f7e3c90282a7980e77b247d67f48bb4c8 |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f4417e2fe95eed82fec9c84ec8b763700e42558e19d24a058f8caa626c5673ed |
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MD5 | 8926dbb1ca101dfecc3113173168eb63 |
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BLAKE2b-256 | beb9380d4d20ea077c5d3f4949aa91a2e4bbb79a20f613a4c211c717295544cf |
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Hashes for orca_rs-0.1.2-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | cf5be860603076180e2d5064c3302f6c5f3e1a662dc085588db8821e8034e10b |
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MD5 | 88416ecc838d5a2b1c7a8c860f6e9b3a |
|
BLAKE2b-256 | 463f0301a99f417acade9c7cc44bf516ef2de89548e2a3a48589f9adcd41eea9 |
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Hashes for orca_rs-0.1.2-cp310-cp310-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0d2d09d82621872286e0801fb3533b9a256d429da6e5dcbebd37ed747acc0429 |
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MD5 | 58f5585cac2c7e8dc4a75f249243c0ed |
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BLAKE2b-256 | 41f65c98960fd2b7b60e808662cea730e7e24c2f4b1635ee93bbf6eadb7b9bd4 |
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Hashes for orca_rs-0.1.2-cp310-cp310-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1abdc198bb4ef85ac8dec8b656c5a103bf4289afbdf3b11ddb9810cfb635d01a |
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MD5 | 162bb782d1a75b05190b6842ade31bc5 |
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BLAKE2b-256 | 84db12af1f42283042d678ec5b70a9db57a0f1ea11000a8bfbfac3594b352146 |