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Safires implementation #99

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RagnarB83 opened this issue Oct 18, 2021 · 1 comment
Open

Safires implementation #99

RagnarB83 opened this issue Oct 18, 2021 · 1 comment
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needs-work Code needs improvement and testing

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@RagnarB83
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Should work together with ASE (to be tested more) but enforcing Rattle constraints in ASE-MD is too slow to be useful for fast MM MD or xTB/MM MD. Open_MM MD much faster but would require calling Safires step-by-step in loop. Discuss with BK.
@RagnarB83
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Try out ASE-Safires more with the GPAW rattle constraints

@RagnarB83 RagnarB83 added the needs-work Code needs improvement and testing label Oct 28, 2021
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