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Merge pull request #60 from DanielYang59/remove-bs-nb
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Remove hyperlink to `2013-01-01-Bandstructure of NiO` notebook
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shyuep authored Jul 17, 2024
2 parents 2a02382 + 1e0a723 commit 53abce7
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1 change: 0 additions & 1 deletion README.md
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| |        |          |         |
| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ------------------------------------------------ | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| **[2013-01-01-Bandstructure of NiO](https://github.com/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Bandstructure%20of%20NiO.ipynb)** | [![Binder]](https://mybinder.org/v2/gh/materialsvirtuallab/matgenb/master?labpath=notebooks/2013-01-01-Bandstructure%20of%20NiO.ipynb) | [![Launch Codespace]][codespace url] | [![Open in Google Colab]](https://colab.research.google.com/github/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Bandstructure%20of%20NiO.ipynb) |
| **[2013-01-01-Basic functionality](https://github.com/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Basic%20functionality.ipynb)** | [![Binder]](https://mybinder.org/v2/gh/materialsvirtuallab/matgenb/master?labpath=notebooks/2013-01-01-Basic%20functionality.ipynb) | [![Launch Codespace]][codespace url] | [![Open in Google Colab]](https://colab.research.google.com/github/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Basic%20functionality.ipynb) |
| **[2013-01-01-Calculating Reaction Energies with the Materials API](https://github.com/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Calculating%20Reaction%20Energies%20with%20the%20Materials%20API.ipynb)** | [![Binder]](https://mybinder.org/v2/gh/materialsvirtuallab/matgenb/master?labpath=notebooks/2013-01-01-Calculating%20Reaction%20Energies%20with%20the%20Materials%20API.ipynb) | [![Launch Codespace]][codespace url] | [![Open in Google Colab]](https://colab.research.google.com/github/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Calculating%20Reaction%20Energies%20with%20the%20Materials%20API.ipynb) |
| **[2013-01-01-Calculating XRD patterns](https://github.com/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Calculating%20XRD%20patterns.ipynb)** | [![Binder]](https://mybinder.org/v2/gh/materialsvirtuallab/matgenb/master?labpath=notebooks/2013-01-01-Calculating%20XRD%20patterns.ipynb) | [![Launch Codespace]][codespace url] | [![Open in Google Colab]](https://colab.research.google.com/github/materialsvirtuallab/matgenb/blob/master/notebooks/2013-01-01-Calculating%20XRD%20patterns.ipynb) |
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},
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{
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12 changes: 6 additions & 6 deletions notebooks/2013-01-01-Calculating XRD patterns.ipynb
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},
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},
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{
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2 changes: 1 addition & 1 deletion notebooks/2013-01-01-Molecule.ipynb
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},
{
"cell_type": "code",
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"metadata": {},
"outputs": [
{
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8 changes: 6 additions & 2 deletions notebooks/2013-01-01-Ordering Disordered Structures.ipynb
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}
],
"source": [
"from pymatgen.transformations.standard_transformations import OrderDisorderedStructureTransformation\n",
"from pymatgen.transformations.standard_transformations import (\n",
" OrderDisorderedStructureTransformation,\n",
")\n",
"\n",
"trans = OrderDisorderedStructureTransformation()\n",
"\n",
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"metadata": {},
"outputs": [],
"source": [
"from pymatgen.transformations.advanced_transformations import EnumerateStructureTransformation\n",
"from pymatgen.transformations.advanced_transformations import (\n",
" EnumerateStructureTransformation,\n",
")\n",
"\n",
"specie = {\"Cu\": 0.5, \"Au\": 0.5}\n",
"cuau = Structure.from_spacegroup(\"Fm-3m\", Lattice.cubic(3.677), [specie], [[0, 0, 0]])\n",
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13 changes: 3 additions & 10 deletions notebooks/2013-01-01-Plotting the electronic structure of Fe.ipynb
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},
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},
{
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{
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"grid(True)\n",
"show()"
]
},
{
"cell_type": "code",
"execution_count": null,
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"outputs": [],
"source": []
}
],
"metadata": {
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"from pymatgen.core import Structure\n",
"from pymatgen.io.vasp.sets import MPRelaxSet, batch_write_input\n",
"from pymatgen.symmetry.analyzer import SpacegroupAnalyzer\n",
"from pymatgen.transformations.advanced_transformations import EnumerateStructureTransformation"
"from pymatgen.transformations.advanced_transformations import (\n",
" EnumerateStructureTransformation,\n",
")"
]
},
{
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},
{
"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"\n",
"import matplotlib as mpl\n",
"import palettable\n",
"from pymatgen.analysis.phase_diagram import CompoundPhaseDiagram, PDPlotter, PhaseDiagram\n",
"from pymatgen.analysis.phase_diagram import (\n",
" CompoundPhaseDiagram,\n",
" PDPlotter,\n",
" PhaseDiagram,\n",
")\n",
"from pymatgen.core import Composition, Element\n",
"from pymatgen.entries.compatibility import MaterialsProjectCompatibility\n",
"from pymatgen.entries.computed_entries import ComputedEntry\n",
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},
{
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{
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},
{
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"outputs": [
{
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"Text(0, 0.5, 'Li uptake per f.u.')"
]
},
"execution_count": 12,
"execution_count": null,
"metadata": {},
"output_type": "execute_result"
},
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