| Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools) |
Learning |
ai, computer-graphics, plotting, visualization, big-data, data-analysis, deep-learning, image-processing, machine-learning, monte-carlo, neural-networks, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, c++, jupyterhub, python |
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| CHARMM Links to Install, Run, and Troubleshoot MD Simulations |
Learning |
charmm, molecular-dynamics, namd, computational-chemistry |
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| DeepChem |
Tool |
pytorch, tensorflow, computational-chemistry |
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| Gaussian 16 |
Tool |
gaussian, computational-chemistry |
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| How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev |
Learning |
data-sharing, data-management-software, data-reproducibility, github, workflow, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, software-carpentry, jupyterhub, programming, python |
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| MDAnalysis - Python library for the analysis of molecular dynamics simulations |
Tool |
computational-chemistry, materials-science, python |
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| Molecular Dynamics Tutorials for Beginner's |
Learning |
cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry |
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| MOPAC |
Tool |
computational-chemistry |
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| Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks |
Website |
ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, conda, jupyterhub, python |
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| Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs |
Learning |
ai, visualization, big-data, data-analysis, deep-learning, machine-learning, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, c++, jupyterhub, python, r |
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| Research Software Engineering Training Materials |
Website |
astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, git, training, workforce-development, programming, programming-best-practices, version-control |
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| Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets) |
Learning |
data-analysis, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, jupyterhub, python |
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