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notebook: mix BPE example
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dvp committed Nov 1, 2024
1 parent bdd9293 commit f4c3bff
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2 changes: 1 addition & 1 deletion .pre-commit-config.yaml
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Expand Up @@ -97,7 +97,7 @@ repos:
# exclude: ^notebooks|^extern

- repo: https://github.com/astral-sh/ruff-pre-commit
rev: v0.7.0
rev: v0.7.1
hooks:
- id: ruff
exclude: ^notebooks|^extern
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2 changes: 1 addition & 1 deletion adhoc/mix_steel_water.py
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Expand Up @@ -99,7 +99,7 @@ def main() -> None:
d, m = mixture_by_volume(
(water_composition, water_density, water_volume_fraction),
(steel_composition, steel_density, steel_volume_fraction),
number=1001,
_number=1001,
)
with open("steel-water.txt", "w") as fid:
print("c ==============================", file=fid)
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381 changes: 381 additions & 0 deletions notebooks/dvp/mix-bpe5.ipynb
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@@ -0,0 +1,381 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "2199ef4c",
"metadata": {},
"source": [
"# Compute composition of boron and polyethilen\n",
"\n",
"dvp 2024.10.31\n",
"\n",
" \n",
"Create mix of wgt5% boron and polyethilen (remaining).\n",
"\n"
]
},
{
"cell_type": "markdown",
"id": "9acb66ae-b96d-422e-a4f9-9bd7e119dc00",
"metadata": {},
"source": [
"## Setup"
]
},
{
"cell_type": "code",
"execution_count": 14,
"id": "93a9ee6a",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:17:44.439473Z",
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"shell.execute_reply.started": "2024-11-01T11:17:44.439453Z"
}
},
"outputs": [],
"source": [
"import sys\n",
"\n",
"from pathlib import Path\n",
"\n",
"from mckit import Composition, Element, Material"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "d2c89220",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:11:36.491719Z",
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"shell.execute_reply.started": "2024-11-01T11:11:36.491700Z"
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"3.13.0 (main, Oct 22 2024, 11:20:55) [GCC 11.4.0]\n",
"/home/dvp/.pyenv/versions/3.13.0/envs/mckit\n"
]
}
],
"source": [
"print(sys.version)\n",
"print(sys.prefix)"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "b6e799cf",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:11:39.169715Z",
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}
},
"outputs": [],
"source": [
"%config Completer.use_jedi = False"
]
},
{
"cell_type": "code",
"execution_count": 64,
"id": "86c55b96-6b24-4403-8f11-34f708d098b3",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:19:18.171350Z",
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"shell.execute_reply.started": "2024-11-01T12:19:18.171333Z"
}
},
"outputs": [],
"source": [
"HERE = Path.cwd()\n",
"ROOT = HERE.parent.parent\n",
"dst = ROOT / \"wrk/bpe5.txt\""
]
},
{
"cell_type": "code",
"execution_count": 12,
"id": "48d719c3-82f0-4ce5-b6f1-3215b94aefc5",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:16:01.497728Z",
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"iopub.status.idle": "2024-11-01T11:16:01.500488Z",
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"shell.execute_reply.started": "2024-11-01T11:16:01.497711Z"
}
},
"outputs": [],
"source": [
"dst.parent.mkdir(exist_ok = True)"
]
},
{
"cell_type": "code",
"execution_count": 58,
"id": "2fca03f6-5032-4180-a840-3ff62b659fc8",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:12:08.170758Z",
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}
},
"outputs": [],
"source": [
"boron_fraction = 0.05\n",
"polyethylene_fraction = 1.0 - boron_fraction\n",
"mix_number = 170023 # free slot in up-mi-24-08-27.xlsx material index for mapstp"
]
},
{
"cell_type": "code",
"execution_count": 34,
"id": "0708361c-188c-4a6d-b7de-b95a3ba6d540",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:43:37.455830Z",
"iopub.status.busy": "2024-11-01T11:43:37.455625Z",
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"shell.execute_reply.started": "2024-11-01T11:43:37.455813Z"
}
},
"outputs": [],
"source": [
"def mk_element(name: str):\n",
" return Element(name, lib=\"31c\")"
]
},
{
"cell_type": "markdown",
"id": "3024af99-f644-4c28-a14b-f7dce073a921",
"metadata": {},
"source": [
"## Computation"
]
},
{
"cell_type": "code",
"execution_count": 40,
"id": "c699af3f-0349-479d-9af8-b65048d25991",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:47:14.984400Z",
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}
},
"outputs": [],
"source": [
"boron = Composition(atomic=[(mk_element(\"B\"), 1.0)]).expand()"
]
},
{
"cell_type": "code",
"execution_count": 41,
"id": "91e62c66-7423-47cb-9029-50c45e112f5a",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T11:47:15.388349Z",
"iopub.status.busy": "2024-11-01T11:47:15.388159Z",
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"shell.execute_reply.started": "2024-11-01T11:47:15.388333Z"
}
},
"outputs": [
{
"data": {
"text/plain": [
"'MNone 5010.31c 1.990000e-01\\n 5011.31c 8.010000e-01'"
]
},
"execution_count": 41,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"boron.mcnp_repr()"
]
},
{
"cell_type": "code",
"execution_count": 51,
"id": "bd56919e-d2fe-4aa4-aaa0-6b2d1db50f11",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:09:38.537013Z",
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"shell.execute_reply": "2024-11-01T12:09:38.539334Z",
"shell.execute_reply.started": "2024-11-01T12:09:38.536997Z"
}
},
"outputs": [],
"source": [
"polyethylene = Composition(atomic = [(mk_element(\"C\"), 1.0), (mk_element(\"H\"), 2.0)]).expand()"
]
},
{
"cell_type": "code",
"execution_count": 52,
"id": "b33a1a5c-0d47-40a3-baef-f05f340419de",
"metadata": {
"execution": {
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"shell.execute_reply.started": "2024-11-01T12:09:38.921723Z"
}
},
"outputs": [
{
"data": {
"text/plain": [
"'MNone 6012.31c 3.297667e-01\\n 6013.31c 3.566667e-03\\n 1001.31c 6.665900e-01\\n 1002.31c 7.666667e-05'"
]
},
"execution_count": 52,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"polyethylene.mcnp_repr()"
]
},
{
"cell_type": "code",
"execution_count": 59,
"id": "6fc43fa7-59f7-4c09-9f6f-c7db03e7da66",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:12:23.534305Z",
"iopub.status.busy": "2024-11-01T12:12:23.534109Z",
"iopub.status.idle": "2024-11-01T12:12:23.537104Z",
"shell.execute_reply": "2024-11-01T12:12:23.536651Z",
"shell.execute_reply.started": "2024-11-01T12:12:23.534288Z"
}
},
"outputs": [],
"source": [
"bpe5 = Composition.mixture(\n",
" (boron, boron_fraction / boron.molar_mass),\n",
" (polyethylene, polyethylene_fraction / polyethilen.molar_mass),\n",
").rename(mix_number)"
]
},
{
"cell_type": "code",
"execution_count": 60,
"id": "3bd9fd5a-d3d3-4d06-b50f-29eb3f4803a3",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:12:24.485228Z",
"iopub.status.busy": "2024-11-01T12:12:24.485037Z",
"iopub.status.idle": "2024-11-01T12:12:24.488807Z",
"shell.execute_reply": "2024-11-01T12:12:24.488238Z",
"shell.execute_reply.started": "2024-11-01T12:12:24.485212Z"
}
},
"outputs": [
{
"data": {
"text/plain": [
"'M170023 5010.31c 4.428836e-03\\n 5011.31c 1.782662e-02\\n 6012.31c 3.224276e-01\\n 6013.31c 3.487289e-03\\n 1001.31c 6.517547e-01\\n 1002.31c 7.496041e-05'"
]
},
"execution_count": 60,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"bpe5.mcnp_repr()"
]
},
{
"cell_type": "code",
"execution_count": 66,
"id": "38c768c5-1e9e-4444-aad7-582fbf13a207",
"metadata": {
"execution": {
"iopub.execute_input": "2024-11-01T12:19:49.036802Z",
"iopub.status.busy": "2024-11-01T12:19:49.036603Z",
"iopub.status.idle": "2024-11-01T12:19:49.040748Z",
"shell.execute_reply": "2024-11-01T12:19:49.040327Z",
"shell.execute_reply.started": "2024-11-01T12:19:49.036786Z"
}
},
"outputs": [
{
"data": {
"text/plain": [
"192"
]
},
"execution_count": 66,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"dst.write_text(bpe5.mcnp_repr().replace(\"170023\", \"17023\\n \"))"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "904e1747-e9b0-44c5-854e-f87f3e610a1c",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"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": "3.13.0"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
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