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Fast-forward with org
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‎docs/source/index.rst‎

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:maxdepth: 2
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:caption: Examples
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notebooks/water-demo.ipynb
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notebooks/00_index.ipynb
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notebooks/01_basics.ipynb
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notebooks/02_xyz.ipynb
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notebooks/03_orbitals.ipynb
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notebooks/nwchem.ipynb
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notebooks/qe.ipynb
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‎docs/source/notebooks/00_index.ipynb‎

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"cell_type": "markdown",
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"metadata": {},
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"## [Basics of exatomic](source/notebooks/01_basics.ipynb)\n",
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"## [Basics of exatomic](./01_basics.ipynb)\n",
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"\n",
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"- Tutorial of basic usage and syntax\n",
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"- Demonstrates how to load/manipulate dataframe data"
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"cell_type": "markdown",
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"## [XYZ Tutorial](source/notebooks/02_xyz.ipynb)\n",
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"## [XYZ Tutorial](./02_xyz.ipynb)\n",
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"\n",
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"- Load an XYZ trajectory\n",
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"- Visualize the structure\n",
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"cell_type": "markdown",
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"source": [
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"## [Visualization of Molecular Orbitals](source/notebooks/03_orbitals.ipynb)\n",
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"## [Visualization of Molecular Orbitals](./03_orbitals.ipynb)\n",
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"\n",
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"- Tutorial on parsing data from wave function theory software\n",
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"- Visualization of molecular orbitals\n",
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"- Computation of overlap, density matrix, and other manipulations stemming from the basis set, order, and coefficient matrix"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"# [NWChem](./nwchem.ipynb)\n",
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"- [NWChem](https://github.com/nwchemgit/nwchem/wiki) is a computational chemistry software"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"# [QE](./qe.ipynb)\n",
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"- [QE](https://www.quantum-espresso.org/) is primarily a solid state physics simulation software"
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]
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},
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"metadata": {},
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‎docs/source/notebooks/01_basics.ipynb‎

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"exatomic.Universe?"
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