Comparison Tool Part 1: Simulation Tools for Single Element Comparison Tool

tools/ALARAJOYWrapper/alarajoy_QA.py

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+import subprocess
+from string import Template
+from pathlib import Path
+
+#--------------- Running Single Parent Element Simulation(s) -----------------
+
+INPUT = 'alara.inp'
+
+# Adapted from ALARA/examples/singleElement.ala
+alara_input = Template(
+'''
+geometry rectangular
+dimension	x
+		0.0
+        1       5.0
+end
+mat_loading
+        inner_zone1  mix1
+end
+material_lib ../../data/matlib.sample
+element_lib ../../data/nuclib.std
+data_library alaralib $datalib
+mixture mix1
+        element $element              1.0     1.00
+end
+flux flux_1 ../../examples/ref_flux_files/fluxfnsfIBfw_518MW.txt  1.0   0   default
+schedule 2_year
+	2 y  flux_1  steady_state  0 s
+end
+pulsehistory steady_state
+	1	0 s
+end
+dump_file dump_singleElement
+cooling
+	1e-5 y
+	1e-2 y
+	1 y
+	100 y
+	10000 y
+end
+output interval
+        units Bq kg
+        number_density
+        specific_activity
+	total_heat
+	dose contact $datalib ../../data/ANS6_4_3
+end
+## 
+truncation  1e-7
+'''
+)
+
+def fill_alara_template(element, datalib):
+    '''
+    Substitute in the specific single parent element and path to a
+        pre-converted ALARA binary library, such as that for either FENDL2 or
+        ALARAJOY-processed FENDL3, to a template containing a generalized
+        ALARA input file text for a simple single parent element simulation.
+    Arguments:
+        element (str): Single parent element to be irradiated.
+        datalib (str): Path to the binary library.
+
+    Returns:
+        alara_input (str): String template with appropriate variables
+            substituted in for Template identifiers.
+    '''
+
+    return alara_input.substitute(element=element, datalib=datalib)
+
+def write_alara_input_file(template):
+    '''
+    Write out the ALARA input card from the prefilled template.
+    Arguments:
+        template (str): String template with appropriate variables substituted
+            in for Template identifiers.
+    Returns:
+        None
+    '''
+
+    with open(INPUT, 'w') as f:
+        f.write(template)
+
+def run_alara(element, libname):
+    '''
+    Invoke subprocess.run() to run ALARA for the single parent element
+        irradiation simulation. Specify destination for ALARA tree file and
+        capture stdout to an output file to be read by
+        alara_pandas_parser.parse_tables().
+    Arguments:
+        element (str): Single parent element to be irradiated.
+        libname (str): Name of the source data library (i.e. fendl2, fendl3,
+            etc.)
+    Returns:
+        output (str): Path to the ALARA redirected ALARA stdout formatted as a
+            text file.
+    '''
+
+    filename_base = f'{element}_{libname}'
+    output = f'{filename_base}.out'
+    Path(output).unlink(missing_ok=True)
+    with open(output, 'w') as outfile:
+        subprocess.run(
+            ['alara', '-t', f'{filename_base}.tree', '-v', '3', INPUT],
+            stdout=outfile,
+            stderr=subprocess.STDOUT,
+            check=True
+        )
+
+    return output

tools/ALARAJOYWrapper/alarajoy_QA_notebook.ipynb

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+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "1112b209",
+   "metadata": {},
+   "source": [
+    "# **ALARAJOY Library Conversion QA Notebook**\n",
+    "\n",
+    "\n",
+    "This Jupyter Notebook is designed to enable comparisons for neutron activation responses of a given single parent element as calculated by ALARA for the purpose of validating ALARAJOY-processed data from the FENDL3.2x data sets."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3298730d",
+   "metadata": {},
+   "source": [
+    "**Import Packages**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "57313772",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import alarajoy_QA as qa\n",
+    "import importlib"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "d37d40a3",
+   "metadata": {},
+   "source": [
+    "**Run ALARA with each prepared binary data library**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4eae0d85",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "importlib.reload(qa)\n",
+    "data_soure = {\n",
+    "    'fendl2' : '/groupspace/shared/n/nukecode/ALARA/data/fendl2bin',\n",
+    "    'fendl3' : '../../examples/data/fendl3'\n",
+    "}\n",
+    "\n",
+    "element = input('Select single parent element to evaluate: ').lower()\n",
+    "\n",
+    "for libname, binary in data_soure.items():\n",
+    "    alara_input = qa.fill_alara_template(element, binary)\n",
+    "    qa.write_alara_input_file(alara_input)\n",
+    "    output = qa.run_alara(element,libname)\n",
+    "    data_soure[libname] = output"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "base",
+   "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": "3.13.5"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}