adding scale material outputs

[shimwell]

To allow shift material format to be exported we could add another function like this one that outputs mcnp materials

neutronics_material_maker/neutronics_material_maker/utils.py

Lines 81 to 127 in 4ec3fcb

	def make_mcnp_material(mat):
	"""Returns the material in a string compatable with MCNP6"""
	if mat.material_id is None:
	raise ValueError(
	"Material.material_id needs setting before mcnp_material can be made"
	)
	if mat.material_tag is None:
	name = mat.material_name
	else:
	name = mat.material_tag
	if mat.zaid_suffix is None:
	zaid_suffix = ""
	else:
	zaid_suffix = mat.zaid_suffix
	mat_card = [
	"c "
	+ name
	+ " density "
	+ f"{mat.openmc_material.get_mass_density():.{mat.decimal_places}e}"
	+ " g/cm3"
	]
	for i, isotope in enumerate(mat.openmc_material.nuclides):
	if i == 0:
	start = f"M{mat.material_id: <5}"
	else:
	start = " "
	if isotope[2] == "ao":
	prefix = " "
	elif isotope[2] == "wo":
	prefix = " -"
	rest = (
	isotope_to_zaid(isotope[0])
	+ zaid_suffix
	+ prefix
	+ f"{isotope[1]:.{mat.decimal_places}e}"
	)
	mat_card.append(start + rest)
	return "\n".join(mat_card)

then we could add a new property for the scale shift export in materials.py like this one that does mcnp

neutronics_material_maker/neutronics_material_maker/material.py

Lines 285 to 299 in 4ec3fcb

	@property
	def mcnp_material(self):
	"""
	Returns a MCNP version of the Material. Requires the
	Material.material_id to be set. Decimal places can be controlled with
	the Material.decimal_places attribute.
	:type: str
	"""
	self._mcnp_material = make_mcnp_material(self)
	return self._mcnp_material
	@mcnp_material.setter
	def mcnp_material(self, value):
	self._mcnp_material = value

and another in the multimaterial class like this one

neutronics_material_maker/neutronics_material_maker/mutlimaterial.py

Lines 205 to 217 in 4ec3fcb

	@property
	def mcnp_material(self):
	"""
	Returns a MCNP version of the Material.
	:type: str
	"""
	self._mcnp_material = make_mcnp_material(self)
	return self._mcnp_material
	@mcnp_material.setter
	def mcnp_material(self, value):
	self._mcnp_material = value

what do you think @jbae11 does this look like the best option

[jbae11]

@shimwell is there a dictionary of isotopic atomic mass (e.g. {'h1': 1.0078})?

So Shift's material composition unit is [atoms/barn-cm], meaning that the material density is 'baked into' the material definition, which is different than MCNP. Thus I'd need the atomic mass to convert from wo. If there isn't a dictionary of isotopic atomic mass, I think I have one, I can add that in the utils.py as well. Let me know :)

[shimwell]

Perhaps openmc.Material().get_nuclide_atom_densities() is useful here

[shimwell]

solved in #114