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Merge pull request #40 from lanl/39-v20-examples
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Modified radius.py, isotope.py, and parFile.py for better functionality in terms of reading in parFile cards. 

NOTE: the isotope extended format is currently not implemented successfully. This is not a format that if not used often, so I am not worried about this bug at this moment. 

With better reading of parFiles, I added two examples in the notebook folder.
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@along4
along4 authored Feb 22, 2025
2 parents 47b7258 + b48eed1 commit 607a4b4
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77 changes: 77 additions & 0 deletions docs/repo.map
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PLEIADES
├── .readthedocs.yaml
├── .gitignore
├── .pre-commit-config.yaml
├── pyproject.toml
├── poetry.lock
├── LICENSE
├── environment.yaml
├── pleiades.egg-info
├── README.rst
├── src/
│ └── pleiades
| ├── __init__.py
| ├── __main__.py
| ├── utils/
| ├── data/
| | ├── cross-sections/
| | ├── isotopes/
| | └── resonances/
| ├── core/
| │ ├── transmission.py
| │ ├── constants.py
| │ ├── __init__.py
| │ ├── models.py
| │ └── data_manager.py
| └── sammy/
| ├── interface.py
| ├── config.py
| ├── __init__.py
| ├── factory.py
| ├── parfile.py
| ├── backends/
| │ ├── nova_ornl.py
| │ ├── __init__.py
| │ ├── local.py
| │ └── docker.py
| └── parameters/
| ├── unused_var.py
| ├── paramagnetic.py
| ├── orres.py
| ├── normalization.py
| ├── misc.py
| ├── helper.py
| ├── external_r.py
| ├── data_reduction.py
| ├── user_resolution.py
| ├── resonance.py
| ├── resolution.py
| ├── radius.py
| ├── last.py
| ├── det_efficiency.py
| ├── broadening.py
| ├── background.py
| ├── __init__.py
| └── isotope.py
├── examples/
├── scripts/
├── docs/
│ └── repo.map
├── legacy/
├── paper/
├── tests/
│ ├── unit/
│ │ ├── pleiades
│ │ └── conftest.py
│ └── data/
│ ├── config
│ └── ex012
└── notebook/
├── sammy.param/
│ └── example.ipynb
└── samexm/
├── ex012/
│ ├── ex012.ipynb
│ └── ex012a.par
└── ex027/
└── ex027a.endf
75 changes: 75 additions & 0 deletions notebook/samexm/ex012/ex012a.ipynb
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{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"This notebook is based on example 12 from the SAMMY repo. "
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"# Importing specific classes from the pleiades.sammy module\n",
"from pleiades.sammy.parfile import SammyParameterFile"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Now we want to load SAMMY parameters based on a given parameter file. "
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"# reading in SAMMY parameters from a parameter file \"./ex012a.par\"\n",
"sammy_params = SammyParameterFile.from_file(\"./ex012a.par\")"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Write the parameters to an output file \"ex012b.par\". "
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"sammy_params.to_file(\"./ex012b.par\")"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "pleiades",
"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": "3.12.9"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
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0.1

RADIUS PARAMETERS FOLLOW
4.13642 4.13642 0-1 1 4 5
4.94372 4.94372 0-1 2 3 6 7
4.40000 4.40000 0-1 8 91011121314151617
4.20000 4.20000 0-11819202122
4.20000 4.20000 0-123242526272829

ISOTOPIC MASSES AND ABUNDANCES FOLLOW
27.976929 1.0000000 .9200 1 1 2 3 4 5 6 7
28.976496 .0467000 .0500 1 8 91011121314151617
29.973772 .0310000 .0200 11819202122
16.000000 1.0000000 .0100000 023242526272829
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2 changes: 1 addition & 1 deletion src/pleiades/core/models.py
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Expand Up @@ -178,7 +178,7 @@ class Isotope(BaseModel):
atomic_mass: Mass
thickness: NonNegativeFloat
thickness_unit: str = Field(pattern=r"^(cm|mm|atoms/cm2)$")
abundance: float = Field(ge=0.0, le=1.0)
abundance: float = Field(ge=0.0)
density: NonNegativeFloat
density_unit: str = Field(default="g/cm3", pattern=r"^g/cm3$")

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