Modification of MD output formats
Registered by
Pablo Lopez
An improvement of Siesta MD outputs is proposed. Changes mainly involve the restructuration of the restart procedure, modification of the trajectory output names and formats, insertion of new keywords to allow the user to select what is written in those files (positions, velocities and/or forces etc) and finally some extra options to record thermostat and borostat parameters as well as temperature per atom class and total P, V, T averages.
Blueprint information
- Status:
- Started
- Approver:
- None
- Priority:
- Undefined
- Drafter:
- Pablo Lopez
- Direction:
- Needs approval
- Assignee:
- Pablo Lopez
- Definition:
- New
- Series goal:
- None
- Implementation:
- Started
- Milestone target:
- None
- Started by
- Pablo Lopez
- Completed by
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