Workflow: diadem_workflow.cwl
Fetched 2024-09-20 12:51:35 GMT
Verified with cwltool version 3.1.20230201224320
- Selected
- |
- Default Values
- Nested Workflows
- Tools
- Inputs/Outputs
Unknown workflow license, check
source repository.
Inputs
| ID | Type | Title | Doc |
|---|---|---|---|
| hpc_center | String |
The HPC center to which the BigDFT simulation job will be submitted |
|
| database_name | String |
String with the database name |
|
| attributes_to_extract | String[] |
List of attributes to extract from the database |
|
| data_selection_parameters | String |
Parameters used for filtering the data selection step |
|
| database_filter_condition | String |
String giving the condition to filter the database and retrieve the data in CSV form |
Steps
| ID | Runs | Label | Doc |
|---|---|---|---|
| data_selection |
data_selection.cwl
(CommandLineTool)
|
Data selection for BigDFT simulation |
This process uses the queried data from the database to select the final attributes to be used for the BigDFT calculation. |
| run_simulation |
run_simulation.cwl
(CommandLineTool)
|
||
| create_bigdft_inp |
create_bigdft_inp.cwl
(CommandLineTool)
|
||
| access_database_and_get_data |
access_database.cwl
(CommandLineTool)
|
Access Database and Get Data |
This process accesses a database using the rover_diamond libraries. It was thought to access a numerical simulation database, which name is given as input. Needs to have access without authentication (r.g. token). Database contains attributes and dictionaries, outputs of the results as a CSV file. |
Outputs
| ID | Type | Label | Doc |
|---|---|---|---|
| simulation_output | File |
Permalink:
https://w3id.org/cwl/view/git/99222a8f035d2f9405f7dc8e9134c7469d9a5830/diadem_workflow.cwl
