Owner
geem-lab
6 indexed repositories · View on GitHub
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overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
Python · 65 stars
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pnictogen
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
Python · 18 stars
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docker-hpc
💾 Dockerfiles for software commonly used in computational chemistry research and development
Dockerfile · 9 stars
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overreact-guide
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
Jupyter Notebook · 9 stars
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cluster-guide
Documentation of the most useful resources of our cluster
CSS · 4 stars
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overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
KFramework · 3 stars
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Create documentation Openenhancement good first issue
geem-lab/pnictogen#7 · 0 comments · 0 reactions · 0 assignees ·
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enhancement good first issue help wanted
geem-lab/pnictogen#8 · 0 comments · 0 reactions · 0 assignees ·
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enhancement good first issue help wanted question
geem-lab/pnictogen#10 · 0 comments · 0 reactions · 0 assignees ·
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enhancement good first issue
geem-lab/pnictogen#11 · 0 comments · 0 reactions · 0 assignees ·
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enhancement help wanted question
geem-lab/pnictogen#12 · 0 comments · 0 reactions · 0 assignees ·
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Add Zenodo bagde Open
geem-lab/pnictogen#13 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/pnictogen#14 · 3 comments · 0 reactions · 0 assignees ·
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geem-lab/pnictogen#16 · 0 comments · 1 reaction · 0 assignees ·
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enhancement
geem-lab/docker-hpc#4 · 2 comments · 0 reactions · 1 assignee ·
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documentation enhancement
geem-lab/docker-hpc#6 · 3 comments · 2 reactions · 1 assignee ·
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geem-lab/docker-hpc#11 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/cluster-guide#3 · 0 comments · 1 reaction · 0 assignees ·
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geem-lab/cluster-guide#4 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/cluster-guide#5 · 1 comment · 0 reactions · 0 assignees ·
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geem-lab/overreact-guide#1 · 2 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact-guide#2 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact-guide#13 · 1 comment · 0 reactions · 1 assignee ·
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geem-lab/overreact-guide#16 · 0 comments · 1 reaction · 0 assignees ·
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geem-lab/overreact-guide#18 · 0 comments · 0 reactions · 0 assignees ·
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documentation enhancement
geem-lab/overreact-data#1 · 0 comments · 0 reactions · 1 assignee ·
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Complete type hints Opendocumentation enhancement good first issue
geem-lab/overreact#44 · 2 comments · 0 reactions · 0 assignees ·
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enhancement help wanted
geem-lab/overreact#130 · 2 comments · 0 reactions · 1 assignee ·
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enhancement
geem-lab/overreact#131 · 1 comment · 1 reaction · 0 assignees ·
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enhancement gui help wanted
geem-lab/overreact#138 · 7 comments · 0 reactions · 1 assignee ·
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bug good first issue
geem-lab/overreact#153 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#154 · 0 comments · 0 reactions · 0 assignees ·
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bug
geem-lab/overreact#177 · 0 comments · 0 reactions · 0 assignees ·
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Expose _constants.py Open
geem-lab/overreact#202 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#203 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#238 · 0 comments · 1 reaction · 0 assignees ·
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enhancement good first issue
geem-lab/overreact#316 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#333 · 0 comments · 0 reactions · 0 assignees ·
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bug
geem-lab/overreact#422 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#428 · 0 comments · 0 reactions · 0 assignees ·
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geem-lab/overreact#771 · 2 comments · 1 reaction · 0 assignees ·
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geem-lab/overreact#838 · 0 comments · 0 reactions · 0 assignees ·