Trainset Workflow
Direct command workflows for trainset export and generation utilities.
This module implements CLI workflow orchestration for its command family, including argument parsing, request construction, execution dispatch, and result presentation handoff.
Usage context
- Command routing: Resolve CLI aliases and normalized command names.
- Task execution: Build request objects and invoke registered tasks.
- Output handling: Forward results to table, plot, export, or report flows.
Command: gen_template_yaml_for_elastic_settings
Arguments
No command-specific arguments found.
Command: gen_template_yaml_for_heatfo_settings
Arguments
No command-specific arguments found.
Command: gen_elastic_trainset
Arguments
No command-specific arguments found.
Command: gen_heatfo_trainset
Arguments
No command-specific arguments found.
Command: make-trainset-settings
Arguments
No command-specific arguments found.
Command: make-trainset-settings-heatfo
Arguments
No command-specific arguments found.
Command: make-trainset-elastic
Arguments
No command-specific arguments found.
Command: make-trainset-heatfo
Arguments
No command-specific arguments found.
Command: get_trainset_data
Read trainset entries from one section or all sections and return them as a table. There are multiple sections in a training set file such as ENRGY, CHARGET, etc., and they are separated by lines starting with keyword END.
Examples
1. Getting all training sets in all sections:
reaxkit get_trainset_data --section all --export trainset_data.csv
2. Getting training sets in a specific section, for example geometry:
reaxkit get_trainset_data --section geometry --export geometry_trainset_data.csv
Arguments
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--run-dir, --dir |
No | . | Run directory fallback for engine detection | |
--trainset |
No | trainset.in | Path to trainset file | |
--log |
No | Logging level | verbose, quiet | |
--plot |
No | Render a plot | single, subplot | |
--show |
No | Show the generated plot window | ||
--save |
No | Save the generated plot to a file path | ||
--export |
No | Write the result table to CSV | ||
--grid |
No | Subplot grid like 2x2 or 2*2 | ||
--xaxis |
No | Optional x-axis column override | ||
--section |
No | all | Section to keep: all, charge, heatfo, geometry, cell_parameters, energy. | |
--run-id |
No | Run identifier for run-scoped layout (e.g., run_91ac0e). | ||
--project-root |
No | Project root that contains inputs/, data/, analysis/, etc. | ||
--analysis-id |
No | Optional analysis artifact id; defaults to run id. |
The figure below shows an example CSV output for trainset data. Group comments are the comments above each set of data, which shows what does data are related to. In contrast, inline-comment is the comment line in front of each trainset line.
Figure: Sample CSV output for trainset data.
Command: get_trainset_group_comments
Read grouped/comment metadata from trainset sections. In each section of training set files, different data are separated by line comments above them which shows what those data are exactly (for example separating the EOS data for a material from the reaction barriers in the ENERGY seciton. Getting these group comments helps user get a summary of training set and understand what the ffield was trained against.
Examples
1. Getting all group comments in all sections:
reaxkit get_trainset_group_comments --section all --export trainset_group_comments.csv
2. Getting group comments in a specific section, for example geometry:
reaxkit get_trainset_group_comments --section geometry --export geometry_group_comments.csv
Arguments
No command-specific arguments found.
Common Runtime and Presentation Arguments
These are shared workflow-level CLI flags added before command-specific options, covering runtime context (engine/input/storage) and output presentation/export behavior.
| Flag | Required | Default | Help | Choices |
|---|---|---|---|---|
--run-dir, --dir |
No | . | Run directory fallback for engine detection | |
--trainset |
No | trainset.in | Path to trainset file | |
--log |
No | Logging level | verbose, quiet | |
--plot |
No | Render a plot | single, subplot | |
--show |
No | Show the generated plot window | ||
--save |
No | Save the generated plot to a file path | ||
--export |
No | Write the result table to CSV | ||
--grid |
No | Subplot grid like 2x2 or 2*2 | ||
--xaxis |
No | Optional x-axis column override | ||
--section |
No | all | Section to keep: all, charge, heatfo, geometry, cell_parameters, energy. | |
--run-id |
No | Run identifier for run-scoped layout (e.g., run_91ac0e). | ||
--project-root |
No | Project root that contains inputs/, data/, analysis/, etc. | ||
--analysis-id |
No | Optional analysis artifact id; defaults to run id. | ||
--output |
No | trainset_settings.yaml | Output YAML path | |
--copy-to-dot |
No | Also copy generated output to current directory | ||
--input-mode |
No | yaml | yaml, material-id, batch | |
--source |
No | mp | Data source. | mp, jarvis |
--yaml |
No | Existing trainset_settings.yaml file (yaml mode). | ||
--mat-id, --mp-id |
No | Material id (material-id mode). | ||
--elements |
No | Comma-separated elements for batch mode, for example Ba,B,O | ||
--element-count-scope |
No | exact | exact, up-to | |
--max-materials |
No | Optional cap for batch mode. | ||
--api-key |
Yes | Source API key (MP uses --api-key or MP_API_KEY). | ||
--bulk-mode |
No | voigt | Bulk modulus mode for supported sources. | voigt, reuss, vrh |
--crystallographic-setting-conversion |
No | to-primitive | Convert fetched crystal structure setting before generating files | to-conventional, to-primitive |
--out-yaml |
No | trainset_settings_source.yaml | Generated YAML filename in source-backed modes. | |
--structure-dir |
No | Directory for downloaded source structures. | ||
--skip-not-orthogonal |
No | Skip lattices with non-orthogonal cell angles (alpha/beta/gamma not all 90). | ||
--verbose |
No | Verbose source fetching/logging | ||
--weight |
No | 1.0 | Weight used for elastic ENERGY lines in the training set. | |
--references |
No | Optional reference map: element=identifier:atoms,... (example: "Ba=Babcc_opt:2,B=B_alp:12,O=O2:2"). If omitted, unary references are auto-selected from the source. | ||
--trainset-file |
No | trainset_heatfo.in | Output trainset filename. | |
--geo-file |
No | geo | Output concatenated geo filename. |