Implement support for the REFTRAJ simpulation
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…da-cp2k into feature/traj-input
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yakutovicha
requested changes
Feb 22, 2024
Co-authored-by: Aliaksandr Yakutovich <[email protected]>
Co-authored-by: Aliaksandr Yakutovich <[email protected]>
Co-authored-by: Aliaksandr Yakutovich <[email protected]>
Co-authored-by: Aliaksandr Yakutovich <[email protected]>
…or the eigenvalues
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yakutovicha
changed the title
REFTRAJ simpulation
yakutovicha
previously approved these changes
Mar 6, 2024
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Provided that the issue with the failed work chain must be fixed upstream, we go ahead with a failed test for the moment.
yakutovicha
approved these changes
Mar 6, 2024
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TrajectoryData added as spec.inputs to the cp2k plugin.
This is used for REFTRAJECTORY type of calculations.
The input trajectory will trigger teh creation of two input files:
-trajectory.xyz
-reftraj.cell