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Test that tests based on EmpiricalPotentials #12

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mfherbst opened this issue Aug 2, 2024 · 1 comment
Open

Test that tests based on EmpiricalPotentials #12

mfherbst opened this issue Aug 2, 2024 · 1 comment

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@mfherbst
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mfherbst commented Aug 2, 2024

Once EmpiricalPotentials is ready replace the current dummy test by a test based on a LJ or similar, which actually tests the geometry optimisation does its job. In particular test:

  • The energy decreases due to the optimisation
  • The correct minimum is obtained
  • Custom callbacks
  • Other Optimization.jl solvers
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mfherbst commented Aug 9, 2024

Could also use a simple calculator from ASE for now, see https://mfherbst.github.io/ASEconvert.jl/stable/#Employing-ASE-calculators-in-Julia

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