pyopencap

An open source package for metastable electronic states in molecules.

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Project description

PyOpenCAP is an open-source package aimed at extending the capabilities of electronic structure packages to describe metastable electronic states.

Currently supported electronic structure packages are:

Q-Chem
OpenMolcas
PySCF
Psi4
Columbus

Currently available features:

Box and Voronoi CAPs
Trajectory analysis tools

All PyOpenCAP wheels distributed on PyPi are MIT licensed.

Project details

These details have not been verified by PyPI

Project links

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Release history Release notifications | RSS feed

This version

1.2.6

Aug 29, 2022

1.2.5

Jun 29, 2022

1.2.4

Jun 10, 2022

1.2.3

May 23, 2022

1.2.2

Apr 12, 2022

1.2.1.post1

Apr 1, 2022

1.2.1

Mar 29, 2022

1.2.0

Nov 28, 2021

1.1.1

Jul 7, 2021

1.1.0

Jun 9, 2021

1.1.0b1 pre-release

May 18, 2021

1.0.3

Feb 2, 2021

1.0.2

Jan 6, 2021

1.0.1

Nov 24, 2020

1.0.0

Aug 21, 2020

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pyopencap-1.2.6.tar.gz (1.9 MB view hashes)

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pyopencap-1.2.6-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.2 MB view hashes)

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Hashes for pyopencap-1.2.6.tar.gz

Hashes for pyopencap-1.2.6.tar.gz
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Hashes for pyopencap-1.2.6-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Hashes for pyopencap-1.2.6-cp310-cp310-macosx_10_9_x86_64.whl
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Hashes for pyopencap-1.2.6-cp39-cp39-macosx_10_9_x86_64.whl
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Hashes for pyopencap-1.2.6-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyopencap-1.2.6-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Hashes for pyopencap-1.2.6-cp38-cp38-macosx_12_0_arm64.whl
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Hashes for pyopencap-1.2.6-cp38-cp38-macosx_10_9_x86_64.whl
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