use pymatgen for structure #2
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cophus
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May 11, 2023
updates for braggvector calibration
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this changes the
__init__to usepymatgenfor getting the structural information.I haven't changed anything in the diffraction generation parts, I just replicated what the initialization was doing to prepare structural info.
Now, in order to get Au, you just run the line:
Or if you had a CIF, you can use pymatgen to load it, and pass the
Structureobject to the ACOM.