Add per-device repex memory footprint error and warning#82
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The PR also fixes a bug that means that the dynamics object would not be reconstructed if constraints change between minimisation and production when no equilibration is performed. |
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This PR adds per-device replica exchange memory footprint checking using
nvidia-ml-py. An exception will be raised when the estimated footprint exceeds the total device memory. A warning will be raised when the total leaves less than a 20% free memory buffer.@tom-potter-cresset