aimmd.ops.utils

aimmd.ops.utils#

This file is part of AIMMD.

AIMMD is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

AIMMD is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with AIMMD. If not, see <https://www.gnu.org/licenses/>.

Functions

accepted_trials_from_ops_storage(storage[, ...])

Find all accepted trial trajectories in an ops storage.

analyze_ops_mcstep(mcstep, ...)

Extract the shooting results and descriptors from given ops MCStep.

set_rcmodel_in_all_selectors(model, simulation)

Replace all RCModelSelectors models with the given model.