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Implementation of emle-analyze script #33
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This adds a script that calculates EMLE properties and static/induced energies for a trajectory obtained with
emle-server
. It also parses the corresponding single point ORCA and horton outputs to get the same properties at the reference level of theory to compare.Key changes:
EMLE
to a separate class,models.EMLEPC
. This allows to reuse these methods inEMLEAnalyzer
, which does essentially the same asEMLE
, but for a precalculated trajectory.pc_xyz_file
) everyqm_xyz_frequency
steps. So, the point charges are dumped for the same structures that are written toqm_xyz_file
. This allows to pass these two trajectories toemle-analyze
. An advantage compared to parsing the NetCDF trajectory that comes out ofsander
is that this approach can be used for systems with the link atoms. Also, it guarantees that EMLEAnalyzer will get exactly the same positions and point charges combination as the one that was encoutered during MD propagation._resources.py
._utils.py
is now used to store auxiliary functions for array padding (probably will contain more things later on).For now
emle-analyze
only supportsdeepmd
andani2x
backends. The interfaces are implemented in_analyzer.py
as separate classes. The logic is really duplicating what is already incalculator.py
, so we may think about unifying it at some point.