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Merge pull request #9 from limonene51/v1.2.3_release
v1.2.3 release
2 parents 9f3c330 + 108c393 commit a29609d

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tutorials/en/1_3_ase_basic.ipynb

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"### Attribute and method in ASE\n",
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"\n",
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"<figure style=\"width:200px\">\n",
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"<img src=\"../assets/atoms.png\"/>\n",
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"<img src=\"../assets/ch1/atoms.png\"/>\n",
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"</figure>\n",
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"\n",
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"The `atoms` holds information about the structure and can be referenced through the attributes and `get_XXX` functions.\n",

tutorials/en/1_4_ase_structure.ipynb

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{
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"data": {
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"model_id": "517f8f162c7d498eab39b50b647e52d1",
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"version_major": 2,
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"version_minor": 0
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},
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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"version_minor": 0
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{
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"data": {
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"version_major": 2,
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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"version_minor": 0
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},
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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"version_minor": 0
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},
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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"version_minor": 0
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},
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}
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],
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"source": [
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"fe222_atoms = fe_atoms.repeat((2, 3, 4))\n",
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"view_ngl(fe222_atoms, w=400, h=300)"
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"fe234_atoms = fe_atoms.repeat((2, 3, 4))\n",
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"view_ngl(fe234_atoms, w=400, h=300)"
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]
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},
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{
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"version_major": 2,
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"version_minor": 0
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},
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}
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],
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"source": [
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"fe222_atoms = fe_atoms * (2, 3, 4)\n",
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"view_ngl(fe222_atoms, w=400, h=300)"
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"fe234_atoms = fe_atoms * (2, 3, 4)\n",
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"view_ngl(fe234_atoms, w=400, h=300)"
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]
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},
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{
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}
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],
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"source": [
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"view_ase_atoms(fe222_atoms, rotation=\"45x,0y,0z\", figsize=(5, 5), title=\"Fe BCC atoms (2x2x2)\", scale=30)"
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"view_ase_atoms(fe234_atoms, rotation=\"45x,0y,0z\", figsize=(5, 5), title=\"Fe BCC atoms (2x2x2)\", scale=30)"
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]
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},
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{
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{
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"data": {
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"version_major": 2,
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"version_minor": 0
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"version_major": 2,
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"version_minor": 0
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},

tutorials/en/1_5_ase_calculator.ipynb

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"\n",
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"**Relation between Atoms and Calculator**\n",
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"\n",
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"<img src=\"../assets/atoms-calculator.en.png\" width=\"350\"/>\n",
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"<img src=\"../assets/ch1/atoms-calculator.en.png\" width=\"350\"/>\n",
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"\n",
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"The basic physical properties that can be calculated via Calculator and their calculation methods are as follows.\n",
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"\n",

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