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PyNE: The Nuclear Engineering Toolkit
http://pyne.io/
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missing isotopes when defining some materials when pyne installed in a docker image #1523

Open bohmt opened 3 months ago

bohmt commented 3 months ago

Describe the Bug
When installing pyne in a docker image and then using pyne to define some materials to be used in subsequent neutron transport codes, there are some missing isotopes

To Reproduce
Create the material with the following script:

#! /usr/bin/python
#
#
import os
from pyne import material
from pyne.material import Material, MultiMaterial
from pyne.material_library import MaterialLibrary
#
# reference: maybe JawadORNL_2005 ???
# M. Jawad et al. , "Development of a New Class of Fe-3Cr-W(V) Ferritic Steels for Industrial Process Applications", ORNL/TM-2005/82, 2005. https://doi.org/10.2172/838517
def Cr3FS_mat() :
    nucvec = {60000:0.1, 140000:0.14, 230000:0.25, 240000:3.0, 250000:0.5, 260000:93.01, 740000:3.0}
    Cr3FS = Material(nucvec)
    Cr3FS.density = 7.891 # test rho=7.891 instead of 7.89
    Cr3FS=Cr3FS.expand_elements()
    Cr3FS.metadata['citation']='JawadORNL_2005 and ???'
    return Cr3FS
# --------------------------------------------------------
def main():
    # create material library object
    mat_lib = MaterialLibrary()
    print( "\n Creating Cr3FS...")
    #
    mat_lib['Cr3FS']=Cr3FS_mat()
    #
    # write material library
    mat_lib.write_hdf5("Cr3FSmatl.h5") # don't set datapath,nucpath...will be pyne default values
    print("All done!")

if __name__ == "__main__":
    main()

Expected Behavior
The steel defined by this script should contain all the isotopes listed on the left column but is missing some as indicated by the right column in the table below:

mcnpAtomfrac format (same results in all formats)

C name: Cr3FS C name: Cr3FS C density = 7.89100 C density = 7.89100 m15 m15 6012 3.9142e-04 6012 4.1585e-04 6013 4.2335e-06 6013 4.4978e-06 14028 2.1846e-04 14028 2.3210e-04 14029 1.1098e-05 14029 1.1791e-05 14030 7.3243e-06 14030 7.7816e-06 23050 5.8303e-07 23050 6.1943e-07 23051 2.3263e-04 23051 2.4715e-04 24050 1.1913e-04
24052 2.2973e-03 24052 2.4407e-03 24053 2.6050e-04 24053 2.7676e-04 24054 6.4843e-05 24054 6.8891e-05 25055 4.3249e-04
26054 4.6261e-03
26056 7.2619e-02 26056 7.7153e-02 26057 1.6771e-03 26057 1.7818e-03 26058 2.2319e-04 26058 2.3712e-04 74180 9.3055e-07 74180 9.8865e-07 74182 2.0550e-04 74182 2.1833e-04 74183 1.1097e-04 74183 1.1790e-04 74184 2.3760e-04 74184 2.5243e-04 74186 2.2046e-04 74186 2.3423e-04

Screenshots or Code Snippets
See above table

Please complete the following information regarding your system:

OS Description: Ubuntu 18.04.5 LTS Release: 18.04 Codename: bionic

docker package installed docker-ce_20.10.6

docker image OS Debian 11.7

pyne installed with ubuntu.sh install script

Additional Context
Problem solved with a new version of docker docker-ce_24.0.2 Perhaps we can add a test to catch these type of issues.

bohmt commented 3 months ago

Note the above issue is solved using a new version of docker. I just wanted to record this issue so we might add a test for these type of issues.

ahnaf-tahmid-chowdhury commented 3 months ago

It seems, you have used ubuntu.sh script. That means, you are running Debian 11 on a Docker environment. I am using debian 13 and will give it a try.