Owner
theochem
8 indexed repositories · View on GitHub
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iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Python · 170 stars
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grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Python · 101 stars
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gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Jupyter Notebook · 91 stars
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chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Python · 59 stars
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Selector
Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.
Jupyter Notebook · 42 stars
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PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
C++ · 35 stars
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ffprime
Physics-based parameterization of force fields
Python · 12 stars
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.github
Guidelines for various activities and initiative with QC-Devs
9 stars
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Difficulty 1/5 Under an hour Newbie friendliness 20/100
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MOKit Open
Difficulty 5/5 Over a week Newbie friendliness 25/100
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future feature
Difficulty 4/5 3-5 days Newbie friendliness 48/100
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Difficulty 4/5 3-5 days Newbie friendliness 45/100
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enhancement
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bug
Difficulty 4/5 3-5 days Newbie friendliness 42/100
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bug
Difficulty 2/5 1-3 hours Newbie friendliness 65/100
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GSOC 2026: Implementation of the universal pairwise potential for VdW interactions using AIM theory Open
Difficulty 5/5 Over a week Newbie friendliness 45/100
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GSoC
Difficulty 5/5 Over a week Newbie friendliness 45/100
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Difficulty 5/5 Over a week Newbie friendliness 35/100
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Difficulty 5/5 Over a week Newbie friendliness 25/100
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GSoC
Difficulty 5/5 Over a week Newbie friendliness 35/100
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enhancement
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bug
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Support TrexIO Open
Difficulty 5/5 Over a week Newbie friendliness 25/100
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Difficulty 5/5 Over a week Newbie friendliness 20/100
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Difficulty 4/5 3-5 days Newbie friendliness 35/100
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Dealing with Spin Opengood first issue help wanted
Difficulty 5/5 Over a week Newbie friendliness 25/100
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enhancement good first issue
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question
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Difficulty 4/5 3-5 days Newbie friendliness 35/100
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gsoc
Difficulty 5/5 Over a week Newbie friendliness 25/100
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gsoc
Difficulty 5/5 Over a week Newbie friendliness 35/100
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good first issue
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Difficulty 5/5 Over a week Newbie friendliness 25/100
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Difficulty 1/5 Under an hour Newbie friendliness 55/100
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Difficulty 5/5 Over a week Newbie friendliness 25/100
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theochem/grid#258 · 6 comments · 2 reactions · 2 assignees ·
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Difficulty 5/5 Over a week Newbie friendliness 30/100
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enhancement
Difficulty 3/5 1-2 days Newbie friendliness 55/100
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enhancement
Difficulty 5/5 Over a week Newbie friendliness 35/100
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API breaking
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Difficulty 5/5 Over a week Newbie friendliness 20/100
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JSON QCSchema update Open
Difficulty 5/5 Over a week Newbie friendliness 25/100
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Difficulty 1/5 Under an hour Newbie friendliness 50/100
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enhancement
Difficulty 4/5 3-5 days Newbie friendliness 35/100
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low priority
Difficulty 4/5 3-5 days Newbie friendliness 25/100
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Difficulty 4/5 3-5 days Newbie friendliness 35/100
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