Added support for parsing MD calculations#1256
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tsthakur wants to merge 1 commit intoaiidateam:mainfrom
Open
Added support for parsing MD calculations#1256tsthakur wants to merge 1 commit intoaiidateam:mainfrom
tsthakur wants to merge 1 commit intoaiidateam:mainfrom
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tsthakur
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Apr 24, 2026
tsthakur
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- Added MD-specific parsing logic using "Entering Dynamics:" keyword
- Implemented velocity calculation from positions using velocity-Verlet algorithm used by Quantum ESPRESSO
- Supports both force-based and simple velocity calculations
- Now handles incomplete stdout for MD calculations allowing structure extraction from a trajectory in cases where restarting from wavefunction is not possible
- Added MD parameters extraction (dt, iprint) to trajectory metadata
- Added proper unit conversions for velocities and simulation time
- Now marks problematic trajectories with 'never_concatenate' attribute to avoid issues when combining multiple MD runs
- Backward compatibility is still preserved for non-MD calculations
- Added suggestions for future improvements in comments to preserve compatibility with non-MD use-cases
- Added MD-specific parsing logic using "Entering Dynamics:" keyword - Implemented velocity calculation from positions using velocity-Verlet algorithm used by Quantum ESPRESSO - Supports both force-based and simple velocity calculations - Now handles incomplete stdout for MD calculations allowing structure extraction from a trajectory in cases where restarting from wavefunction is not possible - Added MD parameters extraction (dt, iprint) to trajectory metadata - Added proper unit conversions for velocities and simulation time - Now marks problematic trajectories with 'never_concatenate' attribute to avoid issues when combining multiple MD runs - Backward compatibility is still preserved for non-MD calculations - Added suggestions for future improvements in comments to preserve compatibility with non-MD use-cases
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