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Documentation <https://ferchault.github.io/iago/>_

==== Supported Files and Services

================= ==================== Type Supported ================= ==================== Storage Local filesystem, SSH [1], Amazon S3 [2], Openstack Swift / Rackspace cloud files / Memset Memstore [2], Dropbox [2], Google Cloud Storage [2], Amazon Drive [2], Microsoft One Drive [2], Hubic [2], Backblaze B2 [2], Yandex Disk [2] ================= ==================== .. [1] Requires paramiko <http://www.paramiko.org> to be installed. .. [2] Requires rclone <http://rclone.org/> to be installed.

Terminology

================= ==================== Name Meaning ================= ==================== Run A single molecular dynamics (MD) run or single point calculation. Bucket One set of runs that belong together. In particular, they share the physical system. Frame Single configuration of the system. May be part of a time series (MD) or not (single point). ================= ====================

Data Storage Levels

In atomistic simulations, data can be related to different entities. iago deals with the following:

• Per bucket and run (e.g. configuration values)
• Per atom and bucket (e.g. atom kind, element, atom name)
• Per atom and frame (e.g. coordinates, velocities, forces)

• Per frame and bucket (e.g. total energy)

  Config Files

There are two locations that hold configuration files: the analysis machine where a reference for the different locations is needed and the location remote where raw, aggregated and metadata is available. In any case, the file format follows the Windows INI files as implemented by the python module ConfigParser <https://docs.python.org/2/library/configparser.html>_.

Analysis Machine

This file holds the configuration options where to look for buckets on both local and remote machines. An example illustrates the supported protocols.

::

[localmachine] url=file:///home/username/data/ [remoteserver] url=ssh://username@hostname:/path skip=True [cloudstorage] url=cloud://rcloneremotename:path

This file must reside in the user's home directory under the name .iago.conf.