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},
# ...
# ]
# }
# }
1 maintainer
Metadata
1 maintainer
Release files for orca-rs 0.2.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| orca_rs-0.2.3.tar.gz | 3.4 MB | Details |
Built distributions (wheels)
Total release size: 31.8 MB
Release files / orca_rs-0.2.3.tar.gz
| Download URL | orca_rs-0.2.3.tar.gz |
|---|---|
| Size | 3.4 MB |
| Tags | Source |
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maturin/1.5.0
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 1.0 MB |
| Tags | Linux glibc 2.17+ x86-64 PyPy 3.10 PyPy 3.10 7.3 |
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_s390x.manylinux2014_s390x.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_s390x.manylinux2014_s390x.whl |
|---|---|
| Size | 1.2 MB |
| Tags | Linux glibc 2.17+ IBM System/390x PyPy 3.10 PyPy 3.10 7.3 |
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl |
|---|---|
| Size | 1.1 MB |
| Tags | Linux glibc 2.17+ PowerPC 64-le PyPy 3.10 PyPy 3.10 7.3 |
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl |
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| Size | 1.0 MB |
| Tags | Linux glibc 2.17+ ARMv7l PyPy 3.10 PyPy 3.10 7.3 |
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
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Release files / orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_5_i686.manylinux1_i686.whl
| Download URL | orca_rs-0.2.3-pp310-pypy310_pp73-manylinux_2_5_i686.manylinux1_i686.whl |
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| Size | 1.1 MB |
| Tags | Linux glibc 2.5+ x86-32 PyPy 3.10 PyPy 3.10 7.3 |
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Release files / orca_rs-0.2.3-cp312-none-win_amd64.whl
| Download URL | orca_rs-0.2.3-cp312-none-win_amd64.whl |
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| Size | 150.1 kB |
| Tags | CPython 3.12 Windows x86-64 |
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Release files / orca_rs-0.2.3-cp312-none-win32.whl
| Download URL | orca_rs-0.2.3-cp312-none-win32.whl |
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| Size | 146.4 kB |
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| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ x86-64 |
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Release files / orca_rs-0.2.3-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl
| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl |
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| Size | 1.2 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ IBM System/390x |
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Release files / orca_rs-0.2.3-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl |
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| Size | 1.1 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ PowerPC 64-le |
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Release files / orca_rs-0.2.3-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_17_armv7l.manylinux2014_armv7l.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ ARMv7l |
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| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ ARM64 |
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Release files / orca_rs-0.2.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.whl
| Download URL | orca_rs-0.2.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.whl |
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| Size | 1.1 MB |
| Tags | CPython 3.12 Linux glibc 2.5+ x86-32 |
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Release files / orca_rs-0.2.3-cp312-cp312-macosx_11_0_arm64.whl
| Download URL | orca_rs-0.2.3-cp312-cp312-macosx_11_0_arm64.whl |
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| Size | 260.8 kB |
| Tags | CPython 3.12 macOS 11.0+ ARM64 |
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| Download URL | orca_rs-0.2.3-cp312-cp312-macosx_10_12_x86_64.whl |
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| Size | 265.5 kB |
| Tags | CPython 3.12 macOS 10.12+ x86-64 |
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Release files / orca_rs-0.2.3-cp311-none-win_amd64.whl
| Download URL | orca_rs-0.2.3-cp311-none-win_amd64.whl |
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| Size | 150.0 kB |
| Tags | CPython 3.11 Windows x86-64 |
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Release files / orca_rs-0.2.3-cp311-none-win32.whl
| Download URL | orca_rs-0.2.3-cp311-none-win32.whl |
|---|---|
| Size | 146.5 kB |
| Tags | CPython 3.11 Windows x86-32 |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ x86-64 |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl |
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| Size | 1.2 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ IBM System/390x |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl |
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| Size | 1.1 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ PowerPC 64-le |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ ARMv7l |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
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| Size | 1.0 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ ARM64 |
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| Download URL | orca_rs-0.2.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.whl |
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| Size | 1.1 MB |
| Tags | CPython 3.11 Linux glibc 2.5+ x86-32 |
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| Download URL | orca_rs-0.2.3-cp311-cp311-macosx_11_0_arm64.whl |
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| Size | 260.7 kB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp311-cp311-macosx_10_12_x86_64.whl
| Download URL | orca_rs-0.2.3-cp311-cp311-macosx_10_12_x86_64.whl |
|---|---|
| Size | 265.1 kB |
| Tags | CPython 3.11 macOS 10.12+ x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-none-win_amd64.whl
| Download URL | orca_rs-0.2.3-cp310-none-win_amd64.whl |
|---|---|
| Size | 150.0 kB |
| Tags | CPython 3.10 Windows x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-none-win32.whl
| Download URL | orca_rs-0.2.3-cp310-none-win32.whl |
|---|---|
| Size | 146.4 kB |
| Tags | CPython 3.10 Windows x86-32 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
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Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 1.0 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
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Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl |
|---|---|
| Size | 1.2 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ IBM System/390x |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl |
|---|---|
| Size | 1.1 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ PowerPC 64-le |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl |
|---|---|
| Size | 1.0 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ ARMv7l |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 1.0 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ ARM64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.whl |
|---|---|
| Size | 1.1 MB |
| Tags | CPython 3.10 Linux glibc 2.5+ x86-32 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-macosx_11_0_arm64.whl |
|---|---|
| Size | 260.7 kB |
| Tags | CPython 3.10 macOS 11.0+ ARM64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
Release files / orca_rs-0.2.3-cp310-cp310-macosx_10_12_x86_64.whl
| Download URL | orca_rs-0.2.3-cp310-cp310-macosx_10_12_x86_64.whl |
|---|---|
| Size | 265.1 kB |
| Tags | CPython 3.10 macOS 10.12+ x86-64 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
maturin/1.5.0
|
