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doc: cleaned documentation and fixed Siesta link to Gitlab
Signed-off-by: Nick Papior <[email protected]>
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README.md

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[sisl-gitter]: https://gitter.im/sisl-tool/Lobby
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[issue]: https://github.com/zerothi/sisl/issues
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[pr]: https://github.com/zerothi/sisl/pulls
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[siesta]: https://launchpad.net/siesta
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[tbtrans]: https://launchpad.net/siesta
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[siesta]: https://gitlab.com/siesta-project/siesta
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[tbtrans]: https://gitlab.com/siesta-project/siesta
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[workshop]: https://github.com/zerothi/ts-tbt-sisl-tutorial
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[doi]: http://dx.doi.org/10.5281/zenodo.597181
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[lgpl]: http://www.gnu.org/licenses/lgpl.html

docs/epilog.dummy

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.. DFT codes
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.. _Siesta: https://departments.icmab.es/leem/siesta
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.. _TranSiesta: https://launchpad.net/siesta
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.. _TBtrans: https://launchpad.net/siesta
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.. _TranSiesta: https://gitlab.com/siesta-project/siesta
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.. _TBtrans: https://gitlab.com/siesta-project/siesta
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.. _BigDFT: http://www.bigdft.org
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.. _OpenMX: http://www.openmx-square.org
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.. _VASP: https://www.vasp.at

docs/tutorials/tutorial_es_1.ipynb

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"metadata": {},
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"outputs": [],
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"source": [
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"from __future__ import print_function, division\n",
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"import numpy as np\n",
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"from sisl import *\n",
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"import matplotlib.pyplot as plt\n",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.7.1"
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"version": "3.7.3"
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}
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},
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docs/tutorials/tutorial_es_2.ipynb

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"metadata": {},
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"source": [
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"from __future__ import print_function, division\n",
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"import numpy as np\n",
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"from sisl import *\n",
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"import matplotlib.pyplot as plt\n",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.7.2"
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"version": "3.7.3"
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docs/tutorials/tutorial_siesta_1.ipynb

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"metadata": {},
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"from __future__ import print_function, division\n",
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"import os\n",
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"os.chdir('siesta_1')\n",
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"import numpy as np\n",
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"source": [
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"# Siesta --- the H2O molecule\n",
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"\n",
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"This tutorial will describe a complete walk-through of some of the `sisl` functionalities that may be related to the [Siesta code](http://launchpad.net/siesta).\n",
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"This tutorial will describe a complete walk-through of some of the `sisl` functionalities that may be related to the [Siesta code](https://gitlab.com/siesta-project/siesta).\n",
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"\n",
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"## Creating the geometry to investigate\n",
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"## Creating the geometry\n",
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"\n",
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"Our system of interest will be the $\\mathrm H_2\\mathrm O$ system. The first task will be to create the molecule geometry.\n",
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"This is done using lists of atomic coordinates and atomic species. Additionally one needs to define the supercell (or if you prefer: unit-cell) where the molecule resides in. Siesta is a periodic DFT code and thus all directions are periodic. I.e. when simulating molecules it is vital to have a large vacuum gap between periodic images. In this case we use a supercell of side-lengths $10\\mathrm{Ang}$."
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.6.4"
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"version": "3.7.3"
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docs/tutorials/tutorial_siesta_2.ipynb

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"source": [
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"# Siesta --- graphene\n",
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"\n",
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"This tutorial will describe a complete walk-through of a large fraction of the `sisl` functionalities that may be related to the [Siesta code](http://launchpad.net/siesta).\n",
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"This tutorial will describe a complete walk-through of a large fraction of the `sisl` functionalities that may be related to the [Siesta code](https://gitlab.com/siesta-project/siesta).\n",
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"\n",
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"Contrary to the $\\mathrm H_2\\mathrm O$ system this tutorial will emphasize the usefulness of performing bandstructures etc. directly in Python using sisl.\n",
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"\n",
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"## Creating the geometry to investigate\n",
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"## Creating the geometry\n",
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"\n",
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"Our system of interest will be the smallest graphene cell. Instead of defining the atomic positions, the carbon atoms and supercell for graphene, we use a default implementation of graphene in `sisl`. There are a small selection of the typical geometries, including graphene."
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"name": "python",
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"pygments_lexer": "ipython3",
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"version": "3.6.4"
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"version": "3.7.3"
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