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Implement the MC FF-parameterizer #17

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BvB93 opened this issue Feb 26, 2019 · 2 comments
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Implement the MC FF-parameterizer #17

BvB93 opened this issue Feb 26, 2019 · 2 comments
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BvB93 commented Feb 26, 2019

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@BvB93 BvB93 added the enhancement New feature or request label Feb 26, 2019
@BvB93 BvB93 self-assigned this Feb 26, 2019
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BvB93 commented Apr 25, 2019 •
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The addaptive-rate Monte Carlo (ARMC) optimizer is currently functional with CP2K 6.1.
CP2K 4.1 apparently requires changes due to a number of missing inputfile-related features.

Update: The input works fine with CP2K 3.0 as well; 4.1 seems to be bugged?

@BvB93 BvB93 mentioned this issue Apr 26, 2019
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BvB93 commented Apr 26, 2019

Implemented; see #32.
See #33 for potentially interesting additions, changes and improvements.

@BvB93 BvB93 closed this as completed Apr 26, 2019
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