Can't set water

[RemDelaporteMathurin]

On the latest fusion-neutronics-workflow image, running this is not possible:

import openmc_dagmc_wrapper as odw

geometry = odw.Geometry("geometry.h5m")

materials = odw.Materials(
    h5m_filename=geometry.h5m_filename,
    correspondence_dict={"water": "H2O"}
)

Traceback (most recent call last):
  File "/home/fusion-neutronics-workflow/examples/run_neutronics.py", line 8, in <module>
    materials = odw.Materials(
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/Materials.py", line 25, in __init__
    self.set_openmc_materials()
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/Materials.py", line 41, in set_openmc_materials
    openmc_material = create_material(material_tag, material_entry)
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/utils.py", line 10, in create_material
    openmc_material = nmm.Material.from_library(
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 865, in from_library
    return Material(name=name, **entry)
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 199, in __init__
    self._make_openmc_material()
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 645, in _make_openmc_material
    openmc_material = self._add_density(openmc_material)
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 758, in _add_density
    from CoolProp.CoolProp import PropsSI
ModuleNotFoundError: No module named 'CoolProp'

after installing CoolProp with

pip install Coolprop

Traceback (most recent call last):
  File "/home/fusion-neutronics-workflow/examples/run_neutronics.py", line 8, in <module>
    materials = odw.Materials(
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/Materials.py", line 25, in __init__
    self.set_openmc_materials()
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/Materials.py", line 41, in set_openmc_materials
    openmc_material = create_material(material_tag, material_entry)
  File "/opt/conda/lib/python3.9/site-packages/openmc_dagmc_wrapper/utils.py", line 10, in create_material
    openmc_material = nmm.Material.from_library(
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 865, in from_library
    return Material(name=name, **entry)
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 199, in __init__
    self._make_openmc_material()
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 645, in _make_openmc_material
    openmc_material = self._add_density(openmc_material)
  File "/opt/conda/lib/python3.9/site-packages/neutronics_material_maker/material.py", line 768, in _add_density
    raise ValueError(
ValueError: Material.temperature is needed to calculate the density

As I understand it, we need to provide a temperature to work out the density.

Problem: with this layout, we can't.

The workaround:

import openmc_dagmc_wrapper as odw
import neutronics_material_maker as nmm

geometry = odw.Geometry("geometry.h5m")

water_material = nmm.Material(
            "H2O",
            density="PropsSI('D', 'T', temperature, 'P', pressure, 'Water')/1000.",
            density_unit="g/cm3",
            percent_type="ao",
            temperature=120 + 273.15,  # K
            pressure=3.3e6,  # Pa
        )

materials = odw.Materials(
    h5m_filename=geometry.h5m_filename,
    correspondence_dict={"water": water_material }
)

Surely that's fine as is, just wondered if this use case could be simplified. Happy with the workaround anyway