Parser for ORCA output files.

These details have not been verified by PyPI

Project links

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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

These details have not been verified by PyPI

Project links

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This version

0.2.3

Mar 5, 2024

0.2.2

Mar 5, 2024

0.2.1

Mar 5, 2024

0.2.0

Mar 4, 2024

0.1.2

Feb 29, 2024

0.1.1

Feb 28, 2024

0.1.0

Feb 28, 2024

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Hashes for orca_rs-0.2.3.tar.gz

Hashes for orca_rs-0.2.3.tar.gz
Algorithm	Hash digest
SHA256	`f2c961c73236c356283f982d1c9d4a893122505597da3e1a52582965160cd882`
MD5	`198c72651808f841b8ead8b5383b229a`
BLAKE2b-256	`03d8dac86e39387a17157c73857696b6b47cb951d2196a9111b542452e97a488`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`252869bf7a15fda123c646afd6ad1d95c679237a687b1e7c81dd4cb89b48812b`
MD5	`4032b5bb5e57068ad273ec35d8352cdc`
BLAKE2b-256	`442213e5967b73cc7f10fc4c69de54ac774726d3cf65d5fd7009b1832e7cdd18`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_s390x.manylinux2014_s390x.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm	Hash digest
SHA256	`d6c59a0769da453096d7071de0eff74bdbdfab6eab5f8814c0da096f827545d5`
MD5	`a259099294eff1f8f3c13ad43c36112a`
BLAKE2b-256	`68d3697b397e9feb4dad6773298a9bb190f7713e1b9764afca66d9f2ea90fd09`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm	Hash digest
SHA256	`b711586252f071894a00a5318ab014ea77c2eec17a36e121df249d1232e4e582`
MD5	`12d478cd8dec1837e083c4a0ecd79a22`
BLAKE2b-256	`ad318a7e19b2a6d328989bf4552ca454707c0f10a49e21d98e294a223a10e478`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm	Hash digest
SHA256	`399f72c833dca311b20158488faa826988096349aba1676ee1123a07d6c0fc67`
MD5	`370e91ef1c6000cbe36568f64180ccd6`
BLAKE2b-256	`69ef993b63581d7e0986e6715de34da9a001a38908415d7bd63668af6f09c065`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm	Hash digest
SHA256	`68c359fb888c8abd8fd7d82efaf7b26dc586df631cb55915d2073b2f0beaca20`
MD5	`569fe1a27f13a2eac51ea6fee8aeb7fe`
BLAKE2b-256	`2b6cae47a8f2831526e48ab7fb5b7721f615c83fa9ca27c8e9280f4ee1732e4d`

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_5_i686.manylinux1_i686.whl

Hashes for orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`c37cdcc7167d82cb5218efc75c9a56a1fd963f6e9847be7128081a2ba19e2f95`
MD5	`4084335e43ea57a04ed67ac357bdc2e2`
BLAKE2b-256	`901529d0dff2a8c7e7407c457e6f2d3eb78ed7256c60090ee37051bb773da6f5`

Hashes for orca_rs-0.2.3-cp312-none-win_amd64.whl

Hashes for orca_rs-0.2.3-cp312-none-win_amd64.whl
Algorithm	Hash digest
SHA256	`0d3db028b407103bbd7fd3a9467d1d051b39f9d3f37a10a4d6c3257f54a89c5e`
MD5	`39adacff6ba8c18d2974f312b14509a4`
BLAKE2b-256	`aabcfc905ad924f6d426ca172ea51f5f899450ac6db895a84c029167e079fcf6`

Hashes for orca_rs-0.2.3-cp312-none-win32.whl

Hashes for orca_rs-0.2.3-cp312-none-win32.whl
Algorithm	Hash digest
SHA256	`be5b0d57ab33c3895a05e68e3fb6664222dafadf464ff774e594517af8e93107`
MD5	`1132b7f686e99e56505ba8cf2830c3ef`
BLAKE2b-256	`946604698bcd9ea9fcf14a0ee2ac4a788e76765b1a8722f6ed4e82b132faea8b`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`fc86a83d5ecc24fe384d51926ed1962d53840d0de1554287b2370cac51334ae8`
MD5	`0bf6902e9f79d92810182eb9391326e4`
BLAKE2b-256	`7e141394cd2755afcfc8ca559a0dd9ff0529cec5bf68db1a93c19bfd7e825a56`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm	Hash digest
SHA256	`81cc613ad28ebffa102a92dd82e0d2627b71f227a0304c5dfade724c5ea93beb`
MD5	`3becec29f4b4efc83fb74697a2a32b73`
BLAKE2b-256	`bcba497ca58880c0b99f2fa87e9eb8f5b7c3d94c122fd4c017880937aeca1540`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm	Hash digest
SHA256	`ab9e7bb2b0be24cfb30c19c353676db2c68f090cdecb6cad07b789b08a308202`
MD5	`f959e25222d3f3740fca501548e0a756`
BLAKE2b-256	`36162a510c858f07bcba90354097217eaf337f901e29486f5005add418d55480`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm	Hash digest
SHA256	`c61df4351c0355ff8c3e8c358ca3312ac45f0e44e332cffff4acca96a803c717`
MD5	`75b7d26341d52edc396f49f256e364f7`
BLAKE2b-256	`7d6114edb0c80d37ee217eaf718ada98952109f63a3753253ef6c104ffba8280`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm	Hash digest
SHA256	`f617a73d6f7993a72a6da1dd2dfef22c5b374b0f7306b4995c90344449355b84`
MD5	`6429c705b1eab3693742a5e8fdcced12`
BLAKE2b-256	`81b1f13da67306b8b2b08b16a311f59e5a6e212a76f23277fbea01e14dd058b1`

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.whl

Hashes for orca_rs-0.2.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`c78c11d5b868e88e03d6000619db86499ba34819a46e008d638fc291637b7eea`
MD5	`251c20c66ce24f70dcf05e69bb9bea56`
BLAKE2b-256	`dce949410dc708925b8e296063f08e8383c0299f117dda5f874767a8add92269`

Hashes for orca_rs-0.2.3-cp312-cp312-macosx_11_0_arm64.whl

Hashes for orca_rs-0.2.3-cp312-cp312-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`6aa04da2e3fc25485d01d55389b4c94c89caea95abaaf3c64accc8e871c02e84`
MD5	`c9c4c354f5e3a88c4f5b2da6dfd030ab`
BLAKE2b-256	`68ef6a599315acfe86f5c2c09ff5e7eb8ca29949cb12f8bfdd6a919fbd904167`

Hashes for orca_rs-0.2.3-cp312-cp312-macosx_10_12_x86_64.whl

Hashes for orca_rs-0.2.3-cp312-cp312-macosx_10_12_x86_64.whl
Algorithm	Hash digest
SHA256	`7ba7220a083390d02499533a3e211b0163b5e14b3a015c519ad8609e02ec4db9`
MD5	`8c7daa64c8eccb7904d6fa7151a9c86c`
BLAKE2b-256	`d36f0fd52e9f67600be47ef7b464bd3480d0c0d65b9c82b02961e1ffdd9ff679`

Hashes for orca_rs-0.2.3-cp311-none-win_amd64.whl

Hashes for orca_rs-0.2.3-cp311-none-win_amd64.whl
Algorithm	Hash digest
SHA256	`143656de93ab21ed491647251e00331d8220f3f2ed3046f80726f7cbe4159acd`
MD5	`da7772baa5b39a278ade49caa43a8eff`
BLAKE2b-256	`d87d9f9cea96c975575665b020a3ccb4b7d73a40d75a10c3c21868d1984b8500`

Hashes for orca_rs-0.2.3-cp311-none-win32.whl

Hashes for orca_rs-0.2.3-cp311-none-win32.whl
Algorithm	Hash digest
SHA256	`408940bed805873339825564fcb5e67ec149c57a34fb8761c8237caabc19f915`
MD5	`b12e029385c38909445daa3de917e203`
BLAKE2b-256	`22b2bcfe7c58e7045c13ce6411c7a1b328a41ec26d20ee2b0b45dad46f721b90`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`fd1277197deafc45bb3f3c7b4e5283d26e29188a606cdf8808cde66dc08ecce7`
MD5	`a44cafbe9b540c6a185f8e131ed39fa8`
BLAKE2b-256	`47183790454e4c571091a5ed8d40c45c5ba40d8f111fe27cd56efabab9f58034`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm	Hash digest
SHA256	`dbde5f91ff89c1f32398be7899a67bd1146b6609fd142efe06f1d8927abcdefa`
MD5	`16b8faf44f53eaf039429ad2cf5921ec`
BLAKE2b-256	`b5b346af293b0aac892986c5521cb141aa489b102d617f2aa0afce69b1e0d5b9`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm	Hash digest
SHA256	`213c492de8dbeef5e25ca53fa2cc767b2f47e5233918e4f54b15e9c9df0c6beb`
MD5	`f6988b12cb1452c90c96e06bb9bf3c6d`
BLAKE2b-256	`86ea7691823b3b92e515baecd15422d69a0ea222b0191801bdf78522c9a7fafd`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm	Hash digest
SHA256	`cf114920f715d22d77123d695d7dbf5c27138ef529dc585b3d290bd5e5ae2af0`
MD5	`68b7855660544c542636d61fe6f5301c`
BLAKE2b-256	`48aa89a10552898aeca2c102a35c4332c5285df0a17163ee0954639d8eaaaa04`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm	Hash digest
SHA256	`84bb7dc48f061a21bd2759c65dc286f567367b1ade268a6d8eaed14e37849b8f`
MD5	`e6b657d7f5651b3472023fc3553ad674`
BLAKE2b-256	`b8818364d573aff94cae07b0d5e597ce68b2094e1fd078506674284c46fab61d`

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl

Hashes for orca_rs-0.2.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`f2e6580765034111903fdb7aa2ed95f1235dff53449068c1b587db05707ae535`
MD5	`130eb3b4fc3bb49bdd4f926139f02840`
BLAKE2b-256	`79d5caf8af913a0e8d7895efad5c8677fcf1e94fe668dd2708c862e862b83317`

Hashes for orca_rs-0.2.3-cp311-cp311-macosx_11_0_arm64.whl

Hashes for orca_rs-0.2.3-cp311-cp311-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`31522cce78b5398c61f88b759bf177599f6d6e54737210788e908a45bc3a9697`
MD5	`62e02d81f80fc0e257af406156873d03`
BLAKE2b-256	`c0a78697c77b5b2ea40e51dad0961fff19c158c36f1a4e3b82767abd3a612554`

Hashes for orca_rs-0.2.3-cp311-cp311-macosx_10_12_x86_64.whl

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`

Hashes for orca_rs-0.2.3-cp310-none-win_amd64.whl

Hashes for orca_rs-0.2.3-cp310-none-win_amd64.whl
Algorithm	Hash digest
SHA256	`1d95a07a5b066cb743a6d670046ce066a6bed21fd74be4e415244d7fffdd88dd`
MD5	`324094c12864d90d7e0bfa96dbbaaa50`
BLAKE2b-256	`0e8974edb9b0c019330122e8c439e3ac34d62c994cf6c73a3e0c5f73c27bfe69`

Hashes for orca_rs-0.2.3-cp310-none-win32.whl

Hashes for orca_rs-0.2.3-cp310-none-win32.whl
Algorithm	Hash digest
SHA256	`66f17acd2bb3fafa94867247d6c20438e356691d6231f8e0336a559781fe8a90`
MD5	`a633e63a65c37acd36adb72c442deca9`
BLAKE2b-256	`cb924c4b77f759ab915456d6d35e5aa59b66bd50696dd511b7691f417e7f3b34`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`cf36d78ca5d27bd1c8c4bdbfaa363a66ef5ad8cdbf3f6c9a2d2075097b87dcd8`
MD5	`172c7e130607dfa86ab3acf0813c5b66`
BLAKE2b-256	`2cd90deb4994f0961ea6077f304d8dd3a31aa698b5f0dd684894c150399b2821`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
Algorithm	Hash digest
SHA256	`5a00628f2d37d262f60608e799e46dc226df421461c256981930cade22c4ef55`
MD5	`00cdbffea8485dea2e8bbaee8c8bf7f3`
BLAKE2b-256	`e9758449506afc32b4ba56cc3ccaa2a17bead19e0eeb526864c15cbeb78f057a`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
Algorithm	Hash digest
SHA256	`afffe64205289a93acbbfd573d52dddc318414023cc41743dc8a4b7a3f4039ae`
MD5	`77993c05538169004db9e29d1d824bf7`
BLAKE2b-256	`b5309c2a20131a9374bcdc7be794db34603ff8356829beb85fe88879f6201504`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
Algorithm	Hash digest
SHA256	`730ba44e03b8d1803389e6389a6e05cce220b04d3cd634648f7b8a493ccecad6`
MD5	`4716798d42e686a60a1f954d56b05290`
BLAKE2b-256	`5496bcb7c97b05c1263a7bdcd6e4a201ccecf93272d016ce1ec70d4067eff3fd`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm	Hash digest
SHA256	`222dc34ee3b85e68b306b1f5ca04b8a03108bd866b1df597d578b83015359a08`
MD5	`50abedecf1c1b401afefe65a80b132e3`
BLAKE2b-256	`f9c9855faf12a85ecb97965277d06e74dd6c469a2cba506bd493036c2cae935b`

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl

Hashes for orca_rs-0.2.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`01b664414aa64e99b59b25e0c6c0561ec723b07418f553d421940be8560fa827`
MD5	`5bc9702f18fb18f01f9bd8cad267f99a`
BLAKE2b-256	`26e05dc87673b7d0c8fd7988c3fa52d0a9afdc58f7925383e7da20caeee25c9b`

Hashes for orca_rs-0.2.3-cp310-cp310-macosx_11_0_arm64.whl

Hashes for orca_rs-0.2.3-cp310-cp310-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`c5312a9b7e964b7522dbac35de4dfe086e59b3983be0dbaedb706d7c00236baa`
MD5	`4d30ebad13b59dc8b30709d43a3ed436`
BLAKE2b-256	`084f0ce5ba50d1a8d26853afaff76b90e7d7e3e0f608c7f03aa497a878cbc401`

Hashes for orca_rs-0.2.3-cp310-cp310-macosx_10_12_x86_64.whl

Hashes for orca_rs-0.2.3-cp310-cp310-macosx_10_12_x86_64.whl
Algorithm	Hash digest
SHA256	`53638ac19f8fc4d6feb84b3f52a8d861313cfc2a16db298f06b4c420e3d1dbe4`
MD5	`a37ac1c857d2b4668c1feb0ecbb3afd2`
BLAKE2b-256	`e3d0b9b84c4b3bb1967f99f09a980568c800fe839af4f9a53ceb6c25eddffb5a`