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Development version of i-PI
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Geop warning #226

Closed litman90 closed 6 years ago

litman90 commented 6 years ago

We are putting a warning that an optimization with 'fixatoms' is not yet implemented. Put 0 in the forces (and/or displacement) works form some algorithm but not for others. The proper way to proceed is to reduce the dimensionality of the optimization problem.

ceriottm commented 6 years ago

How about instead we make it work properly? Does not seem (too) tricky, you just add a mask to the function/gradient wrappers so they map a subset of the atomic coordinates to the optimized vector.