From 99841b9dd2e42121b159d87fe7d434b0346a0e34 Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Mon, 29 Aug 2022 15:43:55 +0800 Subject: [PATCH 1/2] add introduction to simplify demo --- .../Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md index d04eead..7703732 100644 --- a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md +++ b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md @@ -706,6 +706,22 @@ To verify the accuracy of the DP model, users can calculate a simple set of pro - 05.surf: the surface formation energy. +### 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/) +[Document of dpgen simplify parameters](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/simplify-jdata.html) +[Document of dpgen simplify machine parameters](https://docs.deepmodeling.com/projects/dpgen/en/latest/simplify/simplify-mdata.html) + +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) + +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. +`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. + +Kindly reminder: +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. +2. `POTCAR` should be prepared by the user. +3. Please check the path and files name and make sure they are correct. ## Summary Now, users have learned the basic usage of the DP-GEN. For further information, please refer to the recommended links. From aa0a7512af6833e8119b0b8e55886d6a2da170fc Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Mon, 29 Aug 2022 15:48:09 +0800 Subject: [PATCH 2/2] add Tranfer Learning --- source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md index 7703732..b385934 100644 --- a/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md +++ b/source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md @@ -723,6 +723,8 @@ Kindly reminder: 2. `POTCAR` should be prepared by the user. 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) + ## Summary Now, users have learned the basic usage of the DP-GEN. For further information, please refer to the recommended links.