diff --git a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md index fb08779..eb49bae 100644 --- a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md +++ b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md @@ -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/) @@ -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;