You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md
+21Lines changed: 21 additions & 0 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -706,6 +706,26 @@ The function, `auto-test`, is only for alloy materials to verify the accuracy of
706
706
707
707
- 05.surf: the surface formation energy.
708
708
709
+
710
+
### Simplify
711
+
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.
712
+
713
+
To learn more about simplify, you can refer to [DPGEN's Document](https://docs.deepmodeling.com/projects/dpgen/en/latest/)
714
+
[Document of dpgen simplify parameters](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/simplify-jdata.html)
715
+
[Document of dpgen simplify machine parameters](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/simplify-mdata.html)
716
+
717
+
This demo can be download from dpgen/examples/simplify-MAPbI3-scan-lebesgue. You can find more example in [dpgen.examples](https://github.com/deepmodeling/dpgen/tree/master/examples)
718
+
719
+
In the example, `data` contains a simplistic data set based on MAPbI3-scan case. Since it has been greatly reduced, do not take it seriously. It is just a demo.
720
+
`simplify_example` is the work path, which contains `INCAR` and templates for `simplify.json` and `machine.json`. You can use the command `nohup dpgen simplify simplify.json machine.json 1>log 2>err &` here to test if `dpgen simplify` can run normally.
721
+
722
+
Kindly reminder:
723
+
1.`machine.json` is supported by `dpdispatcher 0.4.15`, please check https://docs.deepmodeling.com/projects/dpdispatcher/en/latest/ to update the parameters according to your `dpdispatcher` version.
724
+
2.`POTCAR` should be prepared by the user.
725
+
3. Please check the path and files name and make sure they are correct.
726
+
727
+
Simplify can be used in Transfer Learning, see [CaseStudies: Transfer-learning](../../../CaseStudies/Transfer-learning/index.html)
728
+
=======
709
729
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:
710
730
-`make` prepares all required calculation files and input scripts automatically;
711
731
-`run` can help submit calculation tasks to remote calculation plantforms and when calculation tasks are completed, will collect results automatically;
0 commit comments