Skip to content
Merged
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
38 changes: 18 additions & 20 deletions source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md
Original file line number Diff line number Diff line change
Expand Up @@ -689,25 +689,7 @@ $ cat cat dpgen.log | grep system
```
It can be found that 3010 structures are generated in `iter.000001`, in which no structure is collected for first-principle calculations. Therefore, the final models are not updated in iter.000002/00.train.


## Auto-test

The function, `auto-test`, is only for alloy materials to verify the accuracy of their DP model, users can calculate a simple set of properties and compare the results with those of a DFT or traditional empirical force field. DPGEN's autotest module supports the calculation of a variety of properties, such as

- 00.equi:(default task) the equilibrium state;

- 01.eos: the equation of state;

- 02.elastic: the elasticity like Young's module;

- 03.vacancy: the vacancy formation energy;

- 04.interstitial: the interstitial formation energy;

- 05.surf: the surface formation energy.


### Simplify
## Simplify
When you have a dataset containing lots of repeated data, this step will help you simplify your dataset.Since `dpgen simplify` is proformed on a large dataset, only a simple demo will be provided in this part.

To learn more about simplify, you can refer to [DPGEN's Document](https://docs.deepmodeling.com/projects/dpgen/en/latest/)
Expand All @@ -725,7 +707,23 @@ Kindly reminder:
3. Please check the path and files name and make sure they are correct.

Simplify can be used in Transfer Learning, see [CaseStudies: Transfer-learning](../../../CaseStudies/Transfer-learning/index.html)
=======

## Auto-test

The function, `auto-test`, is only for alloy materials to verify the accuracy of their DP model, users can calculate a simple set of properties and compare the results with those of a DFT or traditional empirical force field. DPGEN's autotest module supports the calculation of a variety of properties, such as

- 00.equi:(default task) the equilibrium state;

- 01.eos: the equation of state;

- 02.elastic: the elasticity like Young's module;

- 03.vacancy: the vacancy formation energy;

- 04.interstitial: the interstitial formation energy;

- 05.surf: the surface formation energy.

In this part, the Al-Mg-Cu DP potential is used to illustrate how to automatically test DP potential of alloy materials. Each `auto-test` task includes three stages:
- `make` prepares all required calculation files and input scripts automatically;
- `run` can help submit calculation tasks to remote calculation plantforms and when calculation tasks are completed, will collect results automatically;
Expand Down