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[WIP]Trajectory
-> Gaussview readable ".log" file
#4422
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[WIP]Trajectory
-> Gaussview readable ".log" file
#4422
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@shyuep For There are also some |
…en into traj-write-gaussian-log
…unctions in as few lines as possible
From #4420
Summary
Major changes:
core.trajectory.Trajectory.write_Gaussian_log
, which writes a Gaussview readable ".log" file from the contents of aTrajectory
object-- Allows mapping site properties to implemented Gaussian properties through the
site_property_map
argument--- Keys for implemented Gaussian properties stored in
core.trajectory
as constants with name formatgview_<property>_key
--- Currently implements mapping to
---- Mulliken (
list[float]
)---- ESP (
list[float]
)---- NBO (
list[float]
)Todos
-- Testing
--- Making sure log files can be written without error
--- Since Gaussview is a licensed product, (I believe) it cannot be booted up virtually to test if the produced files are actually readable. However,
io.gaussian.GaussianOutput._parse
could help us out here.