To select an item (project or calculation) for most of the following operations, click on its name in the right side of the Calculation Manager window.
For an overview of setting up a new calculation (with a chemical system, calculation methods, and computing platform), see the example, "Setting Up and Running a Calculation."
|Picture...||Import Calculation Window|
|Note: If you want to import a calculation that was previously run in Ecce, the output files to import are named ecce.out (for NWChem) or g94.out (for Gaussian 94) or g98.out (for Gaussian 98) or amica.out (for Amica). The corresponding imported calculations will be named NWChem, Gaussian94, Gaussian98, or Amica with a unique extension, as needed. Calculation output files are stored below the /Ecce subdirectory of your home account on the machine you used to launch the calculation.|
To delete a project or calculation that you have created:
If the run state of a calculation is incorrectly reported in Ecce, you can manually reset the calculation to one of these run states:
|Processing is complete.|
|incomplete||Processing did not complete successfully.|
|imported||Calculation results were imported from an external source.|
|killed||Processing was canceled (coffin icon).|
Copy (on the Edit menu) means to take a snapshot of a project or calculation so that you can paste it into another project. By default, the name of the new project or calculation is the same as the name of the original item, possibly with a distinguishing number "_#" appended to it, such as H2O_1. The copied project does NOT include calculation output files. If a project contains finished calculations, the copied project will contain similar calculations that are ready to run.
To copy a project or calculation from one project to another:
|Tip: To copy a project folder to another folder in the project tree, hold down the Ctrl key and use the middle mouse button (Ctrl + ) to drag and drop from one folder to another. You must have appropriate access permissions for either folder.|
Duplicate means to reproduce a selected project or calculation, placing it into the same folder where the selected item resides. The duplicated item is automatically inserted after the original and is given the same name as the original with a number "_#" appended. The only difference between the Duplicate and the Copy/Paste operations is that Copy/Paste allows you to place the new project or calculation anywhere you wish.
To duplicate a project or calculation:
Duplicate with last Geometry means the same as Duplicate (above) except 1) if the selected item is a completed geometry optimization calculation, then 2) the inputs of the new calculation will include the final chemical system geometry from the completed calculation. When a project is selected, this option is disabled (grayed out).
|Note: If the selected calculation is not a completed geometry optimization, you may see a warning in the message area. The duplicated calculation would be the same as it would be after the Duplicate operation.|
The Calculation Manager supports copy-and-paste or drag-and-drop operations across data servers or authentication realms. This is useful to move data from one server to another (for sites using multiple data servers) or to copy data to the share area for others to view.
To move a project folder or calculation :
You can move projects and calculations between folders where you have appropriate access permissions: your own user folders, the "share" folder on the Ecce data server, and the folders of other Ecce users who have granted access to you.You can authorize specific users to have access to specific project folders that you own. (See Access Control in the Calculation Manager Preferences.)
You can use Ecce`s drag & drop capability to transfer some calculation information between Ecce tools. For example, you can drag a calculation from the Calculation Manager to the Basis Set Tool (for choosing basis sets for that calculation) or to the Builder (for visualizing the calculation's chemical system).
To drag a calculation:
| Cursor Examples
|You will see the "move"cursor as you drag. The appearance of the cursor may differ, depending on the graphic interface of your system.|
|If the tool can accept the information, the drop site arrow turns green when the "move" cursor is over the drop site.|
Release the middle mouse button to "drop" the calculation information into the other tool.
The information actually loaded into the other tool depends on which tool it is. For example, the Builder loads only the chemical system information while the Calculation Editor loads all available calculation input information.
Use the Manage Files window to directly view, delete, and copy specific files associated with a selected calculation. This capability can be useful, for example, if there were a problem with Ecce's normal process for copying the output files of a calculation from the calculation directory on the compute server back to the Ecce project directory on the Ecce data server.
|Picture...||File Management Window|
|File Locations||Calculation Files|
|Ecce Data Server||output files, including results and Ecce logs|
(where the calculation was run)
|complete job setup information and output files|
|Active Button||File Operation|
|View the contents of a selected file.|
|Delete the selected file(s)|
|Copy the selected file(s) from the Compute Server to the Ecce Data Server.|
To remove an annotation: delete all the annotation text.
To see whether calculations have annotations, use Edit / Preferences to show the Annotations column in the project workspace: a checkmark in the column indicates an annotation for the corresponding calculation.
To remove a citation: delete all the citation text.
To see whether calculations have annotations, use Edit / Preferences to show the Citations column in the project workspace: a checkmark in the column indicates a citation for the corresponding calculation.
|Ecce Online Help
Revised: April 29, 2003