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Rattle breaks under unitful #10

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niklasschmitz opened this issue Oct 23, 2024 · 1 comment · Fixed by #11

Contributor

niklasschmitz commented Oct 23, 2024

AtomsBuilder's rattle function currently breaks, when unitful conversion is required:

using AtomsBuilder
using Unitful, UnitfulAtomic

system = bulk(:Si)
rattle!(system, 0.1)  # works
rattle!(system, 0.1u"angstrom")  # works
rattle!(system, 0.1u"bohr")  # MethodError

Pkg.status()
#  [f5cc8831] AtomsBuilder v0.2.0
#  [a7773ee8] UnitfulAtomic v1.0.0

I can open a small PR to fix this, if it makes sense?

Member

cortner commented Oct 23, 2024

yes please.

niklasschmitz mentioned this issue

Unitful rattle #11

Merged

cortner closed this as completed in #11

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