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Implement trajectory parser, provide example of MD simulations. #206

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merged 6 commits into from
Feb 8, 2024

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yakutovicha
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@cpignedoli cpignedoli left a comment

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Following our discussion, I wait before revising this.
Please update the example_mmd.py in such a way that it must restart a coupel of times, this is easily achieved setting a WALLTIME in the cp2k input as small as ~1/2 of teh time needed to complete the run

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tested locally

@yakutovicha yakutovicha merged commit 01564a7 into main Feb 8, 2024
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@yakutovicha yakutovicha deleted the feature/trajectory-parser branch February 8, 2024 15:59
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2 participants