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fix corrupted ipynb file
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brlec committed Oct 1, 2021
1 parent 44eb24b commit 6cc8c38
Showing 1 changed file with 3 additions and 26 deletions.
29 changes: 3 additions & 26 deletions tutorials/generation/generation_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -39,17 +39,10 @@
"warnings.filterwarnings(\"always\")\n",
"warnings.filterwarnings(\"ignore\", message=\"numpy.ufunc size changed\")\n",
"warnings.filterwarnings(\"ignore\", message=\"POTCAR data\")\n",
<<<<<<< HEAD
"warnings.filterwarnings(\"ignore\", message=\"Overriding the POTCAR functional\")\n",
"warnings.filterwarnings(\"ignore\", message=r\".*is a deprecated alias for the builtin.*\")\n",
"warnings.filterwarnings(\"ignore\", message=r\".*should_run_async.*\")"
]
=======
"warnings.filterwarnings(\"ignore\", message=\"Overriding the POTCAR functional\")"
],
"outputs": [],
"metadata": {}
>>>>>>> develop
},
{
"cell_type": "code",
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"cell_type": "markdown",
"source": [
"## Generate slabs for a specified Miller index\n",
"This simple example uses the output structure from a bulk relaxation of Y$_2$Ti$_2$S$_2$O$_5$. We create a series of slabs with thickness of 20, 30 and 40 Å, and vacuum thicknesses of 20, 30, 40 and 50 Å in the (0,0,1) direction. We suppress the default behaviour of saving input files by setting `save_slabs=False`."
"This simple example uses the output structure from a bulk relaxation of $Y_2 Ti_2 S_2 O_5$. We create a series of slabs with thickness of 20, 30 and 40 Å, and vacuum thicknesses of 20, 30, 40 and 50 Å in the (0,0,1) direction. We suppress the default behaviour of saving input files by setting `save_slabs=False`."
],
"metadata": {}
},
Expand All @@ -92,14 +85,9 @@
{
"cell_type": "markdown",
"source": [
<<<<<<< HEAD
"If you leave `thicknesses=[20,30,40], vacuums=[20,30,40,50]` you will get a warning about repeted slabs that have been removed from the final list. We can inspect one entry of the list which is a dictionary, containing details and the slab itself as a pymatgen structure:"
]
=======
"We get a warning about repeted slabs that have been removed from the final list. We can inspect one entry of the list which is a dictionary, containing details and the slab itself as a pymatgen structure:"
],
"metadata": {}
>>>>>>> develop
},
{
"cell_type": "code",
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],
"metadata": {}
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"<div class=\"alert alert-info\">\n",
"\n",
"**Note:** If you are running this on Binder, you may want to reduce the number of vacuum and slab thicknesses to try for it to finish in a reasonable time. Try `thicknesses=[20,40], vacuums=[20]`.\n",
"\n",
"</div>"
]
},
{
"cell_type": "code",
"execution_count": null,
Expand All @@ -226,11 +203,11 @@
{
"cell_type": "markdown",
"source": [
"By default `save_slabs=True`, so the structure files are saved to files. A directory has been created locally called `Y4Ti4S4O10` and each structure has been named in the format `POSCAR_miller-index_slab-thickness_vacuum-thickness_slab-index`. The VASP POSCAR file is the default, but any other input file supported by pymatgen can be supplied as the `fmt` argument. \n",
"By default `save_slabs=True`, so the structure files are saved to files. A directory has been created locally called `Y2Ti2S2O5` and each structure has been named in the format `POSCAR_miller-index_slab-thickness_vacuum-thickness_slab-index`. The VASP POSCAR file is the default, but any other input file supported by pymatgen can be supplied as the `fmt` argument. \n",
"\n",
"### Make separate folders\n",
"\n",
"We can get the function to organise these into directories by setting `make_fols=True`. The structure files will go into subfolders with the following structure: `hkl/slab_vacuum_index/POSCAR` in the `Y4Ti4S4O10` directory. "
"We can get the function to organise these into directories by setting `make_fols=True`. The structure files will go into subfolders with the following structure: `hkl/slab_vacuum_index/POSCAR` in the `Y2Ti2S2O5` directory. "
],
"metadata": {}
},
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