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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orca_rs-0.2.2.tar.gz
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orca_rs-0.2.2-cp312-none-win32.whl
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orca_rs-0.2.2-cp311-none-win32.whl
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SHA256 | c3806353a3e7ab0e980b156b415a947e0d887cb103437aec12613cbe1db6376e |
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MD5 | ec675df965602db3c6fa856725457775 |
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SHA256 | e85747c2942e3558648c3e4dbcd7226a6592987b9c44df10501f43543aec3651 |
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MD5 | a0bd99a46dad16cc7b1906a3776964b5 |
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SHA256 | 1212bc387552cbb4bbedc6f29259f8aa34828a12b025cea562bc2b813c432b2a |
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MD5 | bc9ed01140d203b43bf5a1688e0628ca |
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SHA256 | 48c8eb035cfc5af3d56c87ebfa2560c22c2b123b35bb19340cd81dbb8799d9e9 |
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MD5 | 28bbb738bf2f74b1996a08c64f84d8c0 |
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SHA256 | bfdcfe336af07b025c5f66f102e26b88c0757d1a50c9a3084311df2a7b9ff0b2 |
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MD5 | 7dd5effe5d75043d44baa884df61ebcc |
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SHA256 | d5ea8878704f41e0e8385814290ea76f2564772634933786944d9caea4399220 |
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MD5 | 6521b4d3aaff305e23844f8c2a45ccda |
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Hashes for orca_rs-0.2.2-cp312-none-win_amd64.whl
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SHA256 | d9dcceb83e4567ae64f70e8f3f4a8e5b7a2d8273437d68c7d21dfab644cca774 |
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MD5 | a7678ce56778ab913ae81af8657021ba |
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Hashes for orca_rs-0.2.2-cp312-none-win32.whl
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SHA256 | 0af915c9f80c50f564643f22bf9ef6d456d46cd058f76a79858599339d9d7727 |
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MD5 | ee8902c4c4abe49419fd9597bf58ded9 |
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Hashes for orca_rs-0.2.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 1a4cfa03d165d5e3f6b2cec0d596756ba9e77f1f08b2ccd5ba2d65fe5767e1ee |
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MD5 | 1f26663db8d1071bfd97351edd22a625 |
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Hashes for orca_rs-0.2.2-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
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SHA256 | 713c1c90acd0c5fca91dc8a51182db3b009777308a1a3cf58ce6916c49a40420 |
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MD5 | be32a12fd1a9b17b720ad302b6e172f9 |
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BLAKE2b-256 | 9646a597cbf4feaa4d59a025b18a55ab751edf115bd180faae39c99fe7a55862 |
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Hashes for orca_rs-0.2.2-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
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SHA256 | 60fc5918d25ce4f222476886dcbe52049e31d30f340dd4360ddbe7e6254cd433 |
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MD5 | d0522bda8d551f65e88a218aa5efafb9 |
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BLAKE2b-256 | 56b0fb98f8e28847af79a5fbdb6f50b5bae6756190c19887cd617408966a098f |
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Hashes for orca_rs-0.2.2-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 9138e8e3e634c9a0ec3c7b5161ba70e9754901959de866a799f640908fa99ff5 |
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MD5 | 334cae687b1ad5613ef63d227d79bfbf |
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BLAKE2b-256 | 43edbd6148f0c89a62f0dba073d05de3251e6fb0ce397ee7eccd443ee1be43d8 |
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Hashes for orca_rs-0.2.2-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
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SHA256 | 5aa6bf69efe321c33dbf9f7ddd50aa92a2b6d77ce80df3a705b65513e25b614a |
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MD5 | 2537a01578bd993c5c5aaa69e4066a3d |
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BLAKE2b-256 | 419f80aeb8bd6ede0f682f461faba8b21f9e4a333aa904d668add89236fbf25f |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 4896d776cd30e197262212a87c5b5e5bd45072f9d9a46f040f617293a1c65453 |
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MD5 | 9395e2e2d2a8297183366e446ac33368 |
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BLAKE2b-256 | f9647c158995937abf3b50d9e02097fdea58593bfde247dd9a018add550b31fe |
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Hashes for orca_rs-0.2.2-cp312-cp312-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3bb3798fc736b2e663701baa5cde8a94b91bd415391cdf886c8b8889f2adf444 |
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MD5 | 7712d4a81396b88899492a041a1c3170 |
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BLAKE2b-256 | b982d81d93f378fcb824abced82cca63bf23f40a86161d14165670aa3cb964ac |
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Hashes for orca_rs-0.2.2-cp312-cp312-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 011c533b2cb3d760a1bf183645b7b0c5e0cd1d06b9c89c168334bc09864fec33 |
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MD5 | c039562dd2b78d2f8e2b8c3cb9f80c01 |
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BLAKE2b-256 | c8b698921e8e1da6dfb045b47ed443e56b7faf5ae7cbc623320db987b7feab11 |
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Hashes for orca_rs-0.2.2-cp311-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ce74907aa2b70b72e1828f7f51abc96c07dba1fd8206e098667d96069c0ac913 |
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MD5 | f8dac849009fdf47bc976a9678848e30 |
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BLAKE2b-256 | f5fc51c8431d82be349c6d2d65526a2992affad7224df89e18c54c5dd98c782e |
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Hashes for orca_rs-0.2.2-cp311-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 69faeaff3433840b7385381aae4f875faeaf63125754ad07df4b45ada21dfd77 |
|
MD5 | f5dde798b071c18d91cca1d2e3629ea3 |
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BLAKE2b-256 | 930bc8c0e719ab0557e0522f031f508156d649f31efbf6757013396e6ad7abd6 |
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Hashes for orca_rs-0.2.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8ab57cd9f87a0a72b31f291e22275fa312b204dee4aeaba5f463aa1e81f3c503 |
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MD5 | c892629af47e0ba89f8aaebf39a354b2 |
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BLAKE2b-256 | 3ac44208b0a24cb96c0011234147ae45218990a1b12f2d7c956cb51921a4c494 |
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Hashes for orca_rs-0.2.2-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 39ba04d974e468974c0c04dfa074cf6f463b2595b5d172c0f3aa19e98766bc18 |
|
MD5 | 4f5e06a014adaa16af6d911b31b1b3ab |
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BLAKE2b-256 | 8354353e318497070c5bf4c60d286796c90e067d8d335f135ab741a3bdff17f7 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | ffbb43c47ab5198515149606e7c54d0d46bb716eb983f3e7bed3547dab975390 |
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MD5 | fc3ce2459061ca8646e1edc0b223a722 |
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BLAKE2b-256 | ea98041e1f0143b212b9ac554b8d53c8ba8aa8ef16b46d043f2e08ad99bfc236 |
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Hashes for orca_rs-0.2.2-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f18957bf26923b683123288992da823b2a8182a165ec8e8fa16a75ab30e4a9c2 |
|
MD5 | cf74f34c383c07a63e38a0a4b9a420f9 |
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BLAKE2b-256 | 0160e22e67ad3c5d5ff87a5aa3dcdd89374c9d1ef24ee8bb710532a1e1749ab1 |
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Hashes for orca_rs-0.2.2-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | fdf775c9ae9395d4182380ebff18436c2a3adb0fd6aeeee5be329167f851346b |
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MD5 | 8968d03a1a4b90e2819afa30bb6903cc |
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BLAKE2b-256 | b3a805489231d0e7bf9a3cc4912148affd9d5bf267d7a83b0547fe8056215dc3 |
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Hashes for orca_rs-0.2.2-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4286bd0de38ded4b7e6b2dc0bb479deb5d158cf96bd80214dc80465f5a9c67a9 |
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MD5 | bb21eb8d10a72d93f4fb23c65f210c85 |
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BLAKE2b-256 | ec3ca45b7b23f0c3fd17b3491098cd81ed24832d9181a20c2fc924bea4a3f7cd |
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Hashes for orca_rs-0.2.2-cp311-cp311-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b1cfee44bde28dbcd894eb7c5842ba6b2da90fce6b284e024615533492fe5325 |
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MD5 | 8f4f5f740cd6e9602def2df09858a925 |
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BLAKE2b-256 | dfb719d9c1a38f0b0ead0e8a717da994beb780c9c8e6be6de2d4cf8001048d2b |
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Hashes for orca_rs-0.2.2-cp311-cp311-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d4558f2bb5aadcbeed6a538863050f64d62ff249d5cc48479c30bab044da33ee |
|
MD5 | f8f895d6bed0f87c48527d7e5f54e405 |
|
BLAKE2b-256 | 9b4e4d192f1b512f256fe292121adc2918fd11e41f5807eea7b4621af516554d |
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Hashes for orca_rs-0.2.2-cp310-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b5e17f7ca5b8faea6faebaf6e1ea8f83dba76278e86ddb475614c979d4831790 |
|
MD5 | c1171a6de761eeb2cc4b64a4ef3cb6cb |
|
BLAKE2b-256 | 77aafb68543c205ce68efe23d5a71b8ccea43b0ee2639ef06e6e4e1f0093b1f7 |
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Hashes for orca_rs-0.2.2-cp310-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 21ae3bb52d9754e595da9a4075a04b8b1c87f531748523dbd1f60508a11f9365 |
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MD5 | b37f7055bf9c66baec9c6d916d504449 |
|
BLAKE2b-256 | 0365e437c375b2d836e015a98dc2b2e6e2bee0c4ab7cf13a8bb3b8e9aee8dcf2 |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e3e150e4bd95db0676f3ff633f12fb4bd3329c19becc28e02903b29779e24ed1 |
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MD5 | 0454e44bf710542271ed595b80f07307 |
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BLAKE2b-256 | f3f27308bd922d87abb5eb48c419d3713fc2aa3d5df02de96842c8fdafe7b1fb |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6f65e33001e681fa318d80872909f15bab94096882fc8d104893af2f0e267176 |
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MD5 | 1facf6de73d3594ca7387a647c43445d |
|
BLAKE2b-256 | 8827aa77176ca4cbe8284f234630e8536eb29ef9d1b83045eec4853a12b10b39 |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c7ada6c1481cf738698471fffc06fe0a36a8d8f60f8e94c6c18383e49f2a236c |
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MD5 | b923df232805878736206a6555c77b92 |
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BLAKE2b-256 | eb735808e3c8275c3d4e51681fbcf09d9fd72d3b4a1e0f1e73323144a07bc4b3 |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b1ee55f84f15ba2b1b316301326f5e7d79f028382b95abe8d50d87461fb513f7 |
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MD5 | 4a3682eddb909fdea2280fe585bea468 |
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BLAKE2b-256 | a18c69586cbeaa0cded1893376304d1d90d1abdb797e7096ecbca72a9b91da06 |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | a41a84c326a9f3b8196361243685e0238edf07f2e3579052031c60ea05d5440f |
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MD5 | 6cdfdcc2903bb92d1b97b0aaa5b687d0 |
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BLAKE2b-256 | 5a2463b0eb11c478cb4088c8885956f78c06894f81389445edc52afaab1e0923 |
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Hashes for orca_rs-0.2.2-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | dc726ffbb5b36f9581f9a684ddead600c688c9a2a1b3655ac277b545b3c36d78 |
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MD5 | e906453602d8fe260f3fc82b1516e5e0 |
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BLAKE2b-256 | 49680522cda9ace66c4be7f36bb25dc42d9ef5ac5a1d3ced9694f840b48f6c55 |
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Hashes for orca_rs-0.2.2-cp310-cp310-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e216f3f8d2bda155cbd2f3e6be3021163b47ef32879bba4ca464807dbc2d1368 |
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MD5 | 01ab2932754307a6f3a97a9f09bb8ced |
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BLAKE2b-256 | 46f97ca88cd64133f59db64cf4f71849c3056e6f02e03cd5fb5f71466e6670d2 |
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Hashes for orca_rs-0.2.2-cp310-cp310-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4daefa376103682d9c5f1d137bf360dbc167c55630604fd5f9cf97ba7cc73714 |
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MD5 | b091a4f08c1f3f2ab61f364565796159 |
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BLAKE2b-256 | 231a3fce64789f1f7da8e6e647bb2dd26f67495bfaccc5ebae8ed9ca6d7c4f36 |