Merge pull request #1 from veliki-filozof/initialization

Initialization and first samples

Author: RemDelaporteMathurin

.github/workflows/ci.yml

@@ -15,10 +15,16 @@ jobs:
         with:
           auto-update-conda: true
           environment-file: environment.yml
-          activate-environment: libra-run-env
+          activate-environment: baby-1l-run-7
 
-      # example how to run a notebook
-      # - name: Run tritium model
-      #   shell: bash -l {0}
-      #   working-directory: analysis/tritium
-      #   run: jupyter-nbconvert --to notebook tritium_model.ipynb --execute
+      - name: Run neutronics
+        shell: bash -l {0}
+        working-directory: analysis/neutron
+        run: |
+          python openmc_model.py
+          jupyter-nbconvert --to notebook postprocessing.ipynb --execute
+
+      - name: Run tritium model
+        shell: bash -l {0}
+        working-directory: analysis/tritium
+        run: jupyter-nbconvert --to notebook tritium_model.ipynb --execute

README.md

@@ -4,7 +4,7 @@
 
 This is a template repository for experimental runs of LIBRA.
 
-This repository has the data for the run [**insert run name**].
+This repository has the data for the run [BABY 1L Run #7].
 
 ## How to reproduce the results
 
@@ -20,18 +20,18 @@ This repository has the data for the run [**insert run name**].
 conda env create -f environment.yml
 ```
 
-2. Run the notebooks with the created environment `[INSERT NAME OF ENV]`
+2. Run the notebooks with the created environment `[baby-1l-run-7]`
 
 ## Todo list:
 - [ ] [Link to Zenodo](https://zenodo.org/)
-- [ ] Change environment name in [`environment.yml`](environment.yml)
-- [ ] Change environment name in [CI workflows](.github/workflows)
+- [x] Change environment name in [`environment.yml`](environment.yml)
+- [x] Change environment name in [CI workflows](.github/workflows)
 - [ ] Modify [binder](https://mybinder.org/) badge by inserting the repo name
-- [ ] Add general run data to [`data/general.json`](data/general.json)
-- [ ] Add LSC data to [`data/tritium_detection`](data/tritium_detection)
+- [x] Add general run data to [`data/general.json`](data/general.json)
+- [x] Add LSC data to [`data/tritium_detection`](data/tritium_detection)
 - [ ] Add neutron detection data to [`data/neutron_detection`](data/neutron_detection)
-- [ ] Add OpenMC model to [`analysis/neutron`](analysis/neutron)
-- [ ] Add Tritium model to [`analysis/tritium`](analysis/tritium)
+- [x] Add OpenMC model to [`analysis/neutron`](analysis/neutron)
+- [x] Add Tritium model to [`analysis/tritium`](analysis/tritium)
 - [ ] Add the right version tags to [`environment.yml`](environment.yml)
 - [ ] Add and update information in the README
 - [ ] Add all analysis to [CI workflows](.github/workflows)

analysis/neutron/.gitignore

@@ -0,0 +1,3 @@
+
+*.h5
+*.xml

analysis/neutron/helpers.py

@@ -0,0 +1,28 @@
+import math
+import openmc
+
+
+def get_exp_cllif_density(temp, LiCl_frac=0.695):
+    """Calculates density of ClLiF [g/cc] from temperature in Celsius
+    and molar concentration of LiCl. Valid for 660 C - 1000 C.
+    Source:
+    G. J. Janz, R. P. T. Tomkins, C. B. Allen;
+    Molten Salts: Volume 4, Part 4
+    Mixed Halide Melts Electrical Conductance, Density, Viscosity, and Surface Tension Data.
+    J. Phys. Chem. Ref. Data 1 January 1979; 8 (1): 125–302.
+    https://doi.org/10.1063/1.555590
+    """
+    temp = temp + 273.15  # Convert temperature from Celsius to Kelvin
+    C = LiCl_frac * 100  # Convert molar concentration to molar percent
+
+    a = 2.25621
+    b = -8.20475e-3
+    c = -4.09235e-4
+    d = 6.37250e-5
+    e = -2.52846e-7
+    f = 8.73570e-9
+    g = -5.11184e-10
+
+    rho = a + b * C + c * temp + d * C**2 + e * C**3 + f * temp * C**2 + g * C * temp**2
+
+    return rho