Describe the solution you'd like
Recently @ikibalin demonstrated to me how simple cryspy (feedstock) is to use for generating cif-files e.g. from a simple atom-A and atom-B string. I'd like the availability of such a tool for McStas end users in parallel with the existing features for describing structured materials (laz/lau files, CIF files via cif2hkl, NCrystal cfg strings).
I imagine a simple string-prefix (along the lines of the ncmat-solution recently added to PowderN) that would result in calling crispy during init - for feeding to a Single_crystal/PowderN/*_process component.
In other words these ingredients:
cryspy as dependency- String-input to comp(s):
filename="cryspy: Fe2 O3"
- Simple, small python-util with just enough to generate a
cif via a call to cryspy
- Use of the generated cif through
cif2hkl (or maybe NCrystal on the McStas side)
Describe the solution you'd like
Recently @ikibalin demonstrated to me how simple
cryspy(feedstock) is to use for generatingcif-files e.g. from a simple atom-A and atom-B string. I'd like the availability of such a tool for McStas end users in parallel with the existing features for describing structured materials (laz/laufiles,CIFfiles viacif2hkl,NCrystalcfgstrings).I imagine a simple string-prefix (along the lines of the
ncmat-solution recently added toPowderN) that would result in calling crispy during init - for feeding to aSingle_crystal/PowderN/*_processcomponent.In other words these ingredients:
cryspyas dependencyfilename="cryspy: Fe2 O3"cifvia a call tocryspycif2hkl(or maybeNCrystalon the McStas side)