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-0.2.1-cp311-none-win32.whl
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SHA256 | ae5ea44c02b7d459fac7bfbc41826af61cbc16fd9dc56a463996910c46027886 |
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SHA256 | 9eda935c41b1cea344ac784dd079ff22db55c131c5c3986938dc1051142e34b7 |
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MD5 | 0249eb8174074453f8ce40aa1db92dd6 |
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MD5 | f926849ccb99a761359bdc594668ee2d |
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SHA256 | ed2d655a8ea0e183cbe8fff3b5e2e8fb80f26ce30041f8dd64b795ea3a9dcd19 |
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MD5 | 8ae2caf31f807ef1c7bce8cd8595f798 |
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MD5 | fb856a751f3456ab1f704908d347d89d |
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Hashes for orca_rs-0.2.1-cp312-none-win_amd64.whl
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MD5 | 5c08bf80292ce74e63caa6e207f3773d |
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SHA256 | 38e8b3ec1e465dd14cf28fe8b0cfc3c6f225081d419e560f9016a321da55e991 |
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MD5 | 73fcb7d4b0ef6063405dfca3a4472777 |
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SHA256 | ac855012143cc9d5d22bbd3805b03743cf31905ff6b9fd14d63f65822b119309 |
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MD5 | 21dd3491576ca0584f9aa8b1090f2464 |
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SHA256 | b7f6ad3299c3553530e2de6c940839beecf388016a0832d70304478298b57298 |
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MD5 | 779be1d858eb33b14b6857925d81b2de |
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Hashes for orca_rs-0.2.1-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
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SHA256 | 73a78f2f1cf3af37b5e60328a1cd752ac1061e974a50a830491df1d5751a5171 |
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MD5 | 81b0b679f28894517b852a4774d81869 |
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SHA256 | 482a452679520d404db62ee5c5c23f65ee3e9ebeb05ea3b370008bc15f5a15ad |
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MD5 | 4ca21922f4814c442b5962ad915b4a78 |
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BLAKE2b-256 | 55554af333d9dd5d0b438838c67b960452f950c90fa8dc435b66f50b283b508b |
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SHA256 | a6e560444a67d9d7f5ac572ae57db5df4892b3ce41a4035fc81313a318e6246b |
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MD5 | 5df9c421b90d1585b5e1d96e32600a13 |
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SHA256 | 7d1f7769d0d40145b6cbedc3941ac143be94a083a3479963655f724bca16b1a7 |
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MD5 | 2b0a3da7d58bf8fa9bce8d93a5b3362a |
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SHA256 | 3d9e51135340802370be73343e63844a341335d9f0c73199797e6bfd3f303887 |
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MD5 | 01baefafee1fcd717632e140eb7fab45 |
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SHA256 | dc6eda0dfca6ccaec463f535ef36ca1ddd457d578572301047046bef7a667772 |
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MD5 | 761027520c00fdb351727a0506b8c5da |
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Hashes for orca_rs-0.2.1-cp311-none-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | 807ab33bce9104f597a05275e32fb0c65c6913e59acda85f9e3c818653708314 |
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MD5 | ca17d0522c0dafb0d36bfb2e0d1212fc |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 67fbf7061ba36e3b569a9fceafba25dbea98798bf3c62da70c47b99cc22ba0fb |
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MD5 | a8f25a6f69aa20e98fc7c05f211305eb |
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BLAKE2b-256 | 9a061980a5cbbdca883c9788eef4c8805b6a702ed31b83617b583d940270c5ca |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | a669f811aaa5ec4ec98927faef8276b491210e1dcc440357e45fc7e644c0f296 |
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MD5 | 6fbb0324f2cddff2ee0e3f1a6b74b1d5 |
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BLAKE2b-256 | c7e45d067daa795f36a4bc2d625ab940ab547a64678ef4ce7ef73bca177f40dc |
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Hashes for orca_rs-0.2.1-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b3b997305b4dd2d06c744c0fc67f71122827e01a7d4793c9c202f775534d2a7b |
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MD5 | f3cf2d5c9f248689f284d0a2219e00b4 |
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BLAKE2b-256 | a3140e67dc5286cb73caf1a11f9149b541962fcf71b21a2ab3379053d00fcad3 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 6232da0b4aaee1947c89783f4430d1d590fb1926142a6710fddf8457369e1ab4 |
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MD5 | 38f2da9dd2d6ce12e4301f75b6207e24 |
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BLAKE2b-256 | a8b24f091b1c03cb54d4be095905a8bc706ee6c47fda82207bb4ec198788e1d9 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | a1313f27019c758ae7051f2445ed5dcc5352e21087ab1e9c49dd8bfbd9f12db4 |
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MD5 | 04e43f61af37e3a1b1b3fe86e34ae9aa |
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BLAKE2b-256 | bd732fc80b5ceb167cff41dc6ffa32d45135ecc55480a7f57164e555acbeb0eb |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 10c4b6d98ed29de34e5a490c3842acb9f6078a52ec81866bf4b4035fb1e2f650 |
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MD5 | daac7dfb02e55da24b417ffebdba5104 |
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BLAKE2b-256 | 3e590dd013e51a6635982b9a76945eda23339d2040762b22cee280d0c3555610 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | cee3df6aeeba3836e1181671a83876e867a0a3c0abfa58a55f3bf4e36cbd1aca |
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MD5 | d361e993ca3dec3b488e33ab149265b8 |
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BLAKE2b-256 | ed00c195e73bc1adac9e2d0cb5ba1adc3022e649765b4c97978e84e37dc4d8ca |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | ab4077e36987f958a3d91397f10fcfc3dc87cd3b0d3fb1cb4ec93c0c359c4e86 |
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MD5 | fb7bf8d6aa5480e68c8d58317b9a8a7b |
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BLAKE2b-256 | 40d3c585ba15f9f5c5f3d551a81ebcebf2eb37982dd199a190b04772dfa382d4 |
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Hashes for orca_rs-0.2.1-cp311-cp311-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f042aae70c379b43cc237e2370789a0b8d61ce05a17cf4797cabf723b3b2bc99 |
|
MD5 | 7a22463aac4db629bad1e2c8746cd0a8 |
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BLAKE2b-256 | 3c8d4d227d751b6bb2c83391a72d07a0c5c04c9bab63ee61d799cf015c5a7f96 |
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Hashes for orca_rs-0.2.1-cp310-none-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | aae43fa94de9de43f132f7d0174c70b408ca7ae98f400d5b8456f45d43ab5ce6 |
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MD5 | 7833e5da27013bea528919f177d3a5bb |
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BLAKE2b-256 | 91d21aa6637d2dca6377efa26ee3584e2660f5fddfdf1e5ae26d579273e47670 |
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Hashes for orca_rs-0.2.1-cp310-none-win32.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d769edac5fe517379a6bdb43bb06760464a01f233964f0a3924aa71f83d7dcc4 |
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MD5 | eaf049a74d06e00fe513356f42d87577 |
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BLAKE2b-256 | 9f089f4fc59afa123c3f4e789b797070fd9cbb6f8cd1f179f84b6423e1584403 |
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Hashes for orca_rs-0.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c9b020dc644b5ca71df9bd32abe72d5d500fdecfbcbae27ebda52a19bceca79a |
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MD5 | fd83fb8c10dbf376712f5b2786475acf |
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BLAKE2b-256 | 82887c25c842e18c13650c6f280c2b30c0d82b58425f4c5b84806cfa60a1cc40 |
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Hashes for orca_rs-0.2.1-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6bcdc354a2c2aff79a33a9913fdcb81c1cb69b47aec7c84cd83a319fd1e1f2e3 |
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MD5 | 8c2055d4e5bf50bc227f2ef87592e240 |
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BLAKE2b-256 | d3d0425a60d7a1f53fe2e00d7feae2dd16075a99b9c023a5e9aa5df8c67ab4bd |
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Hashes for orca_rs-0.2.1-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b5a17403a20b054360a578fa8182fd641a093aec908b9bb2277123bed39da4a4 |
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MD5 | 62a6d2328df9895e06d6ba189fb49aa0 |
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BLAKE2b-256 | e1ce24753c602de463ec2d9a96a89e38e378d3dee6b8fa6ee12fc5c990332f83 |
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Algorithm | Hash digest | |
---|---|---|
SHA256 | 70fad4ea7a816502640d2d2bf3f883dee26ff684d14c0774cd2faced5d883a84 |
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MD5 | fa7ef7d0630947fddbd1c6887954263d |
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BLAKE2b-256 | e6c4383ff55e40f5ffca2d48bfb9cf4b28f241c65dd3f2ef035a97233343333e |
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Hashes for orca_rs-0.2.1-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1f3af6e524ca83d55e598d19115afc9f4b8926d73dcfe7e50e3bc9f200ab0619 |
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MD5 | e3fcbce888897701afbc913b028acd6b |
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BLAKE2b-256 | f3cf95658d911d16029c4b115a1634f0d40f04ca6f956a9fcd57705e143552bb |
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Hashes for orca_rs-0.2.1-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | a0199edebb3f9996dce25980e4e07a684e778959f36204f5443f37ccbc48111e |
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MD5 | ff5694129c636702adcf3bd3a03942d7 |
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BLAKE2b-256 | 7f4b98b8cd6327b74a54730a419473100d6d9aada2ed1840c18c565452fb0d1e |
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Hashes for orca_rs-0.2.1-cp310-cp310-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | d82ddbd92e20f8fcc243968561a0fe2e7db8192692528da7dc0b77ca8f8cca0b |
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MD5 | 8f4cb0548539c1be765a326507339e56 |
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BLAKE2b-256 | 6def0bf25a9d712c932e3dab9d013b36b3c4548cbfe3f9b4db54997a7ea94bac |
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Hashes for orca_rs-0.2.1-cp310-cp310-macosx_10_12_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 2a25463d314e10f537735b6ce4dac970f3c5766263454b04a0f98667d676a399 |
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MD5 | 8207ca9c8de6a87e1c28079aeace80da |
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BLAKE2b-256 | 0f49e1406ae3e4753a82a4d6f29780ae58b162f0213b6e8a40ffd85d456246f6 |