Module: AimsProject

Defined in:
lib/aims_project.rb,
lib/aims_project/octree.rb,
lib/aims_project/project.rb,
lib/aims_project/version.rb,
lib/aims_project/material.rb,
lib/aims_project/inspector.rb,
lib/aims_project/calculation.rb,
lib/aims_project/project_tree.rb,
lib/aims_project/geometry_file.rb,
lib/aims_project/app_controller.rb,
lib/aims_project/crystal_viewer.rb,
lib/aims_project/geometry_editor.rb,
lib/aims_project/geometry_window.rb,
lib/aims_project/calculation_tree.rb,
lib/aims_project/geometry_console.rb,
lib/aims_project/calculation_window.rb,
lib/aims_project/aims_project_geometry.rb,
lib/aims_project/thread_callback_event.rb,
lib/aims_project/aims_project_exception.rb,
lib/aims_project/crystal_viewer_options.rb

Overview

A calculation is a combination of a geometry, a control file, and an output Each calculation runs in its own directory A special file named .calc_status in the calculation directory reveals the status of the calculation The format of this file is still under consideration. possible options are:

• A single word indicating the status
• A single word on the first line and unstructured text following (for comments, history, errors)
• YAML

The calculation progresses through the following state machine

STAGED:
    This is the initial stage, before the calculation has been 
    moved to the computation server and queued for execution. 
    Valid inputs are CANCEL, ENQUEUE
QUEUED:
    Calculation is uploaded to computation server and queued for execution.
    Valid inputs are CANCEL, PROGRESS
RUNNING:
    Calculation is in progress.
    Valid inputs are CANCEL
COMPLETE:
    Calculation is completed
    No valid inputs
ABORTED:

Defined Under Namespace

Classes: AimsProjectException, AimsProjectGeometry, AppController, Calculation, CalculationTree, CalculationWindow, CommandHistory, CorruptObjectFileException, CrystalViewer, CrystalViewerOptions, GeometryConsole, GeometryEditor, GeometryEvaluationException, GeometryFile, GeometryValidationException, GeometryWindow, Inspector, InvalidFilenameException, Material, ObjectFileNotFoundException, Octree, Project, ProjectTree, ThreadCallbackEvent

Constant Summary collapse

STAGED =

Constants

"STAGED"
HOLD = 
"HOLD"
QUEUED = 
"QUEUED"
RUNNING = 
"RUNNING"
COMPLETE = 
"COMPLETE"
ABORTED = 
"ABORTED"
CANCELED = 
"CANCELED"
CONFIG_DIR = 
"config"
CALCULATION_DIR = 
"calculations"
GEOMETRY_DIR = 
"geometry"
CONTROL_DIR = 
"control"
CALC_STATUS_FILENAME = 
"calc_status.yaml"
PROJECT_VARIABLES_FILENAME = 
"project_vars.rb"
GLOBAL_CONFIG_DIR = 
File.join(ENV["HOME"], ".aims_project")
GLOBAL_VARIABLES_FILENAME = 
"aims_project_vars.rb"
VERSION = 
"0.3.4"