Workflow: work9.cwl
Fetched 2024-11-24 13:50:25 GMT
Verified with cwltool version 3.1.20230201224320
- Selected
- |
- Default Values
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- Inputs/Outputs
Inputs
| ID | Type | Title | Doc |
|---|---|---|---|
| conditions | String | Filtering conditions |
All filtering conditions as a JSON string to be used to select specific values to simulate, or select outliers (e.g., '{\"temperature\": \"> 300\", \"pressure\": \"<= 1\"}'). |
| output_file | String | Name csv file |
Optional, name of the output csv file extracting the requested attributes from the database |
| hpc_resource | String | HPC Resource |
HPC resource configuration file (without '.yaml'). For example: 'summer', 'tgcc', or 'genci'. |
| database_name | String | DIAMOND Database Name |
String with the name of the DIAMOND database we want to use |
| attributes_to_extract | String[] | Attributes to fetch from database |
List of attributes to extract from the database |
| attributes_to_simulate | String[] | Attributes to simulate with BigDFT |
List of attributes to simulate |
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. |
| submit_hpc_job |
submit_hpc_job.cwl
(CommandLineTool)
|
Submit HPC Job (remote manager) |
This step submits a simulation job to the HPC resource using the provided HPC submission template and simulation function. |
| 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 DIAMOND database using the rover_diamond library. It allows users to extract all attributes or a specified subset, saving the result in a CSV file. |
Outputs
| ID | Type | Label | Doc |
|---|---|---|---|
| bigdft_inp_file | File | BigDFT Input YAML |
YAML file generated for BigDFT simulation input |
| hpc_job_results | File | HPC Job Results | |
| chosen_attributes | File | Chosen attributes to simulate |
https://w3id.org/cwl/view/git/b3583f47fdbc2a1252b847cdf67470da80c14302/work9.cwl
