Modification of MD output formats

Registered by Pablo Lopez on 2018-09-20

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 on 2018-09-20

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