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Add examples/silicon/fast.ipynb
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@singularitti
singularitti committed Dec 20, 2023
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{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from qha.calculator import Calculator, SamePhDOSCalculator, DifferentPhDOSCalculator\n",
"from qha.basic_io.out import (\n",
" save_x_tp,\n",
" save_x_tv,\n",
" save_to_output,\n",
" make_starting_string,\n",
" make_tp_info,\n",
" make_ending_string,\n",
")\n",
"from qha.settings import from_yaml\n",
"from qha.thermodynamics import *"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"user_settings = {}\n",
"file_settings = \"settings.yaml\"\n",
"settings = from_yaml(file_settings)\n",
"\n",
"for key in (\n",
" \"input\",\n",
" \"calculation\",\n",
" \"thermodynamic_properties\",\n",
" \"static_only\",\n",
" \"energy_unit\",\n",
" \"T_MIN\",\n",
" \"NT\",\n",
" \"DT\",\n",
" \"DT_SAMPLE\",\n",
" \"P_MIN\",\n",
" \"NTV\",\n",
" \"DELTA_P\",\n",
" \"DELTA_P_SAMPLE\",\n",
" \"volume_ratio\",\n",
" \"order\",\n",
" \"p_min_modifier\",\n",
" \"T4FV\",\n",
" \"output_directory\",\n",
" \"high_verbosity\",\n",
"):\n",
" try:\n",
" user_settings.update({key: settings[key]})\n",
" except KeyError:\n",
" continue"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">You have single-configuration calculation assumed.\n",
"</pre>\n"
],
"text/plain": [
"You have single-configuration calculation assumed.\n"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"calculation_type = user_settings[\"calculation\"].lower()\n",
"if calculation_type == \"single\":\n",
" calc = Calculator(user_settings)\n",
" print(\"You have single-configuration calculation assumed.\")\n",
"elif calculation_type == \"same phonon dos\":\n",
" calc = SamePhDOSCalculator(user_settings)\n",
" print(\"You have multi-configuration calculation with the same phonon DOS assumed.\")\n",
"elif calculation_type == \"different phonon dos\":\n",
" calc = DifferentPhDOSCalculator(user_settings)\n",
" print(\"You have multi-configuration calculation with different phonon DOS assumed.\")\n",
"else:\n",
" raise ValueError(\n",
" \"The 'calculation' in your settings in not recognized! It must be one of:\"\n",
" \"'single', 'same phonon dos', 'different phonon dos'!\"\n",
" )"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
"calc.read_input()"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"2.88 ms ± 95.3 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
]
}
],
"source": [
"%timeit calc.vib_ry()"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"3.99 ms ± 83.6 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
]
}
],
"source": [
"%timeit calc.refine_grid()"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"182 µs ± 5.4 µs per loop (mean ± std. dev. of 7 runs, 10,000 loops each)\n"
]
}
],
"source": [
"%timeit calc.thermodynamic_potentials()"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"246 µs ± 11.8 µs per loop (mean ± std. dev. of 7 runs, 1,000 loops each)\n"
]
}
],
"source": [
"%timeit calc.cv_tv_au()"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"175 ms ± 485 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
]
}
],
"source": [
"%timeit calc.cp_tp_jmolk()"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"29.1 ms ± 214 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
]
}
],
"source": [
"%timeit calc.f_tp_ry()"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"129 µs ± 2.23 µs per loop (mean ± std. dev. of 7 runs, 10,000 loops each)\n"
]
}
],
"source": [
"%timeit calc.bt_tv_au()"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"30.3 ms ± 505 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
]
}
],
"source": [
"%timeit calc.bt_tp_au()"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"29.8 ms ± 137 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
]
}
],
"source": [
"%timeit calc.bt_tp_gpa()"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"29.2 ms ± 496 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
]
}
],
"source": [
"%timeit calc.alpha_tp()"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "venv",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.6"
}
},
"nbformat": 4,
"nbformat_minor": 2
}

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