[WIP]Trajectory -> Gaussview readable ".log" file#4422
[WIP]Trajectory -> Gaussview readable ".log" file#4422benrich37 wants to merge 25 commits intomaterialsproject:masterfrom
Trajectory -> Gaussview readable ".log" file#4422Conversation
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@shyuep For There are also some |
…en into traj-write-gaussian-log
…unctions in as few lines as possible
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Sorry for the late response. Yes, what you propose is fine. However, we have moved this to pymatgen-core. Please resubmit a PR there when ready. |
From #4420
Summary
Major changes:
core.trajectory.Trajectory.write_Gaussian_log, which writes a Gaussview readable ".log" file from the contents of aTrajectoryobject-- Allows mapping site properties to implemented Gaussian properties through the
site_property_mapargument--- Keys for implemented Gaussian properties stored in
core.trajectoryas 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._parsecould help us out here.