Parser for ORCA output files.
Project description
ORCA output parser
Installation
pip install orca-rs
Usage
from orca_rs import parse_casscf, parse_tddft
output = parse_tddft("orca-tddft-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-0.2.3-cp312-none-win32.whl
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orca_rs-0.2.3-cp311-none-win32.whl
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SHA256 | 252869bf7a15fda123c646afd6ad1d95c679237a687b1e7c81dd4cb89b48812b |
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SHA256 | d6c59a0769da453096d7071de0eff74bdbdfab6eab5f8814c0da096f827545d5 |
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MD5 | a259099294eff1f8f3c13ad43c36112a |
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SHA256 | b711586252f071894a00a5318ab014ea77c2eec17a36e121df249d1232e4e582 |
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MD5 | 12d478cd8dec1837e083c4a0ecd79a22 |
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SHA256 | 399f72c833dca311b20158488faa826988096349aba1676ee1123a07d6c0fc67 |
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MD5 | 370e91ef1c6000cbe36568f64180ccd6 |
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SHA256 | 68c359fb888c8abd8fd7d82efaf7b26dc586df631cb55915d2073b2f0beaca20 |
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MD5 | 569fe1a27f13a2eac51ea6fee8aeb7fe |
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SHA256 | c37cdcc7167d82cb5218efc75c9a56a1fd963f6e9847be7128081a2ba19e2f95 |
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MD5 | 4084335e43ea57a04ed67ac357bdc2e2 |
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Hashes for orca_rs-0.2.3-cp312-none-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | 0d3db028b407103bbd7fd3a9467d1d051b39f9d3f37a10a4d6c3257f54a89c5e |
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MD5 | 39adacff6ba8c18d2974f312b14509a4 |
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BLAKE2b-256 | aabcfc905ad924f6d426ca172ea51f5f899450ac6db895a84c029167e079fcf6 |
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Hashes for orca_rs-0.2.3-cp312-none-win32.whl
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SHA256 | be5b0d57ab33c3895a05e68e3fb6664222dafadf464ff774e594517af8e93107 |
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MD5 | 1132b7f686e99e56505ba8cf2830c3ef |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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SHA256 | fc86a83d5ecc24fe384d51926ed1962d53840d0de1554287b2370cac51334ae8 |
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MD5 | 0bf6902e9f79d92810182eb9391326e4 |
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BLAKE2b-256 | 7e141394cd2755afcfc8ca559a0dd9ff0529cec5bf68db1a93c19bfd7e825a56 |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
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SHA256 | 81cc613ad28ebffa102a92dd82e0d2627b71f227a0304c5dfade724c5ea93beb |
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MD5 | 3becec29f4b4efc83fb74697a2a32b73 |
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BLAKE2b-256 | bcba497ca58880c0b99f2fa87e9eb8f5b7c3d94c122fd4c017880937aeca1540 |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ab9e7bb2b0be24cfb30c19c353676db2c68f090cdecb6cad07b789b08a308202 |
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MD5 | f959e25222d3f3740fca501548e0a756 |
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BLAKE2b-256 | 36162a510c858f07bcba90354097217eaf337f901e29486f5005add418d55480 |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c61df4351c0355ff8c3e8c358ca3312ac45f0e44e332cffff4acca96a803c717 |
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MD5 | 75b7d26341d52edc396f49f256e364f7 |
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BLAKE2b-256 | 7d6114edb0c80d37ee217eaf718ada98952109f63a3753253ef6c104ffba8280 |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
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SHA256 | f617a73d6f7993a72a6da1dd2dfef22c5b374b0f7306b4995c90344449355b84 |
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MD5 | 6429c705b1eab3693742a5e8fdcced12 |
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BLAKE2b-256 | 81b1f13da67306b8b2b08b16a311f59e5a6e212a76f23277fbea01e14dd058b1 |
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Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
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SHA256 | c78c11d5b868e88e03d6000619db86499ba34819a46e008d638fc291637b7eea |
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MD5 | 251c20c66ce24f70dcf05e69bb9bea56 |
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BLAKE2b-256 | dce949410dc708925b8e296063f08e8383c0299f117dda5f874767a8add92269 |
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Hashes for orca_rs-0.2.3-cp312-cp312-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6aa04da2e3fc25485d01d55389b4c94c89caea95abaaf3c64accc8e871c02e84 |
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MD5 | c9c4c354f5e3a88c4f5b2da6dfd030ab |
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BLAKE2b-256 | 68ef6a599315acfe86f5c2c09ff5e7eb8ca29949cb12f8bfdd6a919fbd904167 |
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Algorithm | Hash digest | |
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SHA256 | 7ba7220a083390d02499533a3e211b0163b5e14b3a015c519ad8609e02ec4db9 |
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MD5 | 8c7daa64c8eccb7904d6fa7151a9c86c |
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BLAKE2b-256 | d36f0fd52e9f67600be47ef7b464bd3480d0c0d65b9c82b02961e1ffdd9ff679 |
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Hashes for orca_rs-0.2.3-cp311-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 143656de93ab21ed491647251e00331d8220f3f2ed3046f80726f7cbe4159acd |
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MD5 | da7772baa5b39a278ade49caa43a8eff |
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BLAKE2b-256 | d87d9f9cea96c975575665b020a3ccb4b7d73a40d75a10c3c21868d1984b8500 |
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Hashes for orca_rs-0.2.3-cp311-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 408940bed805873339825564fcb5e67ec149c57a34fb8761c8237caabc19f915 |
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MD5 | b12e029385c38909445daa3de917e203 |
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BLAKE2b-256 | 22b2bcfe7c58e7045c13ce6411c7a1b328a41ec26d20ee2b0b45dad46f721b90 |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | fd1277197deafc45bb3f3c7b4e5283d26e29188a606cdf8808cde66dc08ecce7 |
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MD5 | a44cafbe9b540c6a185f8e131ed39fa8 |
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BLAKE2b-256 | 47183790454e4c571091a5ed8d40c45c5ba40d8f111fe27cd56efabab9f58034 |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | dbde5f91ff89c1f32398be7899a67bd1146b6609fd142efe06f1d8927abcdefa |
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MD5 | 16b8faf44f53eaf039429ad2cf5921ec |
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BLAKE2b-256 | b5b346af293b0aac892986c5521cb141aa489b102d617f2aa0afce69b1e0d5b9 |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 213c492de8dbeef5e25ca53fa2cc767b2f47e5233918e4f54b15e9c9df0c6beb |
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MD5 | f6988b12cb1452c90c96e06bb9bf3c6d |
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BLAKE2b-256 | 86ea7691823b3b92e515baecd15422d69a0ea222b0191801bdf78522c9a7fafd |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | cf114920f715d22d77123d695d7dbf5c27138ef529dc585b3d290bd5e5ae2af0 |
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MD5 | 68b7855660544c542636d61fe6f5301c |
|
BLAKE2b-256 | 48aa89a10552898aeca2c102a35c4332c5285df0a17163ee0954639d8eaaaa04 |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 84bb7dc48f061a21bd2759c65dc286f567367b1ade268a6d8eaed14e37849b8f |
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MD5 | e6b657d7f5651b3472023fc3553ad674 |
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BLAKE2b-256 | b8818364d573aff94cae07b0d5e597ce68b2094e1fd078506674284c46fab61d |
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Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f2e6580765034111903fdb7aa2ed95f1235dff53449068c1b587db05707ae535 |
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MD5 | 130eb3b4fc3bb49bdd4f926139f02840 |
|
BLAKE2b-256 | 79d5caf8af913a0e8d7895efad5c8677fcf1e94fe668dd2708c862e862b83317 |
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Hashes for orca_rs-0.2.3-cp311-cp311-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 31522cce78b5398c61f88b759bf177599f6d6e54737210788e908a45bc3a9697 |
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MD5 | 62e02d81f80fc0e257af406156873d03 |
|
BLAKE2b-256 | c0a78697c77b5b2ea40e51dad0961fff19c158c36f1a4e3b82767abd3a612554 |
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Hashes for orca_rs-0.2.3-cp311-cp311-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 90fb2d7c2802706a1b35c5f35b3f8a3d36e9047e3e1f2e48eaab40369660840c |
|
MD5 | 844fd1c6d8c74a3a7d94faa799d78315 |
|
BLAKE2b-256 | 2bcf017c59ca1bb2c97964c57ada6420245c2bc50f1db649e4777478d254ea7d |
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Hashes for orca_rs-0.2.3-cp310-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1d95a07a5b066cb743a6d670046ce066a6bed21fd74be4e415244d7fffdd88dd |
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MD5 | 324094c12864d90d7e0bfa96dbbaaa50 |
|
BLAKE2b-256 | 0e8974edb9b0c019330122e8c439e3ac34d62c994cf6c73a3e0c5f73c27bfe69 |
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Hashes for orca_rs-0.2.3-cp310-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 66f17acd2bb3fafa94867247d6c20438e356691d6231f8e0336a559781fe8a90 |
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MD5 | a633e63a65c37acd36adb72c442deca9 |
|
BLAKE2b-256 | cb924c4b77f759ab915456d6d35e5aa59b66bd50696dd511b7691f417e7f3b34 |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | cf36d78ca5d27bd1c8c4bdbfaa363a66ef5ad8cdbf3f6c9a2d2075097b87dcd8 |
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MD5 | 172c7e130607dfa86ab3acf0813c5b66 |
|
BLAKE2b-256 | 2cd90deb4994f0961ea6077f304d8dd3a31aa698b5f0dd684894c150399b2821 |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 5a00628f2d37d262f60608e799e46dc226df421461c256981930cade22c4ef55 |
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MD5 | 00cdbffea8485dea2e8bbaee8c8bf7f3 |
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BLAKE2b-256 | e9758449506afc32b4ba56cc3ccaa2a17bead19e0eeb526864c15cbeb78f057a |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | afffe64205289a93acbbfd573d52dddc318414023cc41743dc8a4b7a3f4039ae |
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MD5 | 77993c05538169004db9e29d1d824bf7 |
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BLAKE2b-256 | b5309c2a20131a9374bcdc7be794db34603ff8356829beb85fe88879f6201504 |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 730ba44e03b8d1803389e6389a6e05cce220b04d3cd634648f7b8a493ccecad6 |
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MD5 | 4716798d42e686a60a1f954d56b05290 |
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BLAKE2b-256 | 5496bcb7c97b05c1263a7bdcd6e4a201ccecf93272d016ce1ec70d4067eff3fd |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 222dc34ee3b85e68b306b1f5ca04b8a03108bd866b1df597d578b83015359a08 |
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MD5 | 50abedecf1c1b401afefe65a80b132e3 |
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BLAKE2b-256 | f9c9855faf12a85ecb97965277d06e74dd6c469a2cba506bd493036c2cae935b |
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Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 01b664414aa64e99b59b25e0c6c0561ec723b07418f553d421940be8560fa827 |
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MD5 | 5bc9702f18fb18f01f9bd8cad267f99a |
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BLAKE2b-256 | 26e05dc87673b7d0c8fd7988c3fa52d0a9afdc58f7925383e7da20caeee25c9b |
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Hashes for orca_rs-0.2.3-cp310-cp310-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c5312a9b7e964b7522dbac35de4dfe086e59b3983be0dbaedb706d7c00236baa |
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MD5 | 4d30ebad13b59dc8b30709d43a3ed436 |
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BLAKE2b-256 | 084f0ce5ba50d1a8d26853afaff76b90e7d7e3e0f608c7f03aa497a878cbc401 |
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Hashes for orca_rs-0.2.3-cp310-cp310-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 53638ac19f8fc4d6feb84b3f52a8d861313cfc2a16db298f06b4c420e3d1dbe4 |
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MD5 | a37ac1c857d2b4668c1feb0ecbb3afd2 |
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BLAKE2b-256 | e3d0b9b84c4b3bb1967f99f09a980568c800fe839af4f9a53ceb6c25eddffb5a |