Scripts and helper files for mcvine workflows
This is intended to be lightweight so that users can easily download this package, and use the relevant workflow for their work. This is expected to be updated often.
mcvine/resources is for larger data files and resource files that does not change much over time, and is most likely installed by a system administrator.
A sample can be specified by using a yaml file. Here is an example
name: Al-can
structure_file: V.cif
excitation:
type: powderSQE
SQEhist: Al-iqe.h5
Qrange: 0./angstrom, 10./angstrom
Erange: -45*meV, 45.*meV
shape:
difference:
- cylinder:
radius: 10.*cm
height: 10*cm
- cylinder:
radius: 9.9*cm
height: 11*cm
temperature: 300*K
More examples can be found at test data directory.