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Make AdiabaticASEModel aware of constraints in ase structures #29

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Alexsp32 opened this issue Nov 10, 2023 · 2 comments · May be fixed by #35
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Make AdiabaticASEModel aware of constraints in ase structures #29

Alexsp32 opened this issue Nov 10, 2023 · 2 comments · May be fixed by #35
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Alexsp32 commented Nov 10, 2023 •
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This would be useful to carry over constraints such as fixed atomic positions to dynamics simulations in NQCD and avoid unintended behaviour with stochastic dynamics methods.

Add-on to NQCD/NQCDynamics.jl#295.
@Alexsp32 Alexsp32 self-assigned this Nov 10, 2023
@Alexsp32 Alexsp32 added the enhancement New feature or request label Nov 10, 2023
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NQCModels.mobileatoms can be implemented to return the indices of the atoms that are unconstrained. This function can then be used with the integrators to ensure only the mobileatoms move. This technique is already used in some places such as IESH but only supports atoms that are fixed in place.

@Alexsp32 Alexsp32 mentioned this issue Feb 7, 2024
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Implemented in #38

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Made ASE interface aware of FixAtoms constraints NQCD/NQCModels.jl
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