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Modify three mistakes in DP-GEN/learnDoc/DP-GEN_handson.md #62

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a96f06a
Merge pull request #60 from deepmodeling/devel
likefallwind Sep 26, 2022
6633747
Modify three mistakes in DP-GEN/learnDoc/DP-GEN_handson.md
Mile-Away Dec 28, 2022
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8 changes: 3 additions & 5 deletions source/Tutorials/DP-GEN/learnDoc/DP-GEN_handson.md
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Expand Up @@ -114,7 +114,7 @@ We can perform the run process as we expect by specifying the keywords in param.

- System and data: used to specify the atom types, initial data, etc.
- Training: mainly used to specify tasks in the training step；
- Exploration: mainly used to specify tasks in the labeling step；
- Exploration: mainly used to specify tasks in the Exploration step；
- Labeling: mainly used to specify tasks in the labeling step.

Here we introduce the main keywords in param.json, taking a gas-phase methane molecule as an example.
Expand Down Expand Up @@ -150,9 +150,7 @@ Description of example:

The system related keys specify the basic information about the system. "type_map" gives the atom types, i.e. "H" and "C". "mass_map" gives the standard atom weights, i.e. "1" and "12".

The data related keys specify the init data for traning initial DP models and structures used for model_devi calculations. "init_data_prefix" and "init_data_sys" specify the location of the init data. "sys_configs_prefix" and "sys_configs" specify the location of the structures. Here, the init data is provided at "...... /init/CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd". These structures are divided into two groups and provided at "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-
1.000/00000*/POSCAR" and "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-
1.000/00001*/POSCAR".
The data related keys specify the init data for training initial DP models and structures used for model_devi calculations. "init_data_prefix" and "init_data_sys" specify the location of the init data. "sys_configs_prefix" and "sys_configs" specify the location of the structures. Here, the init data is provided at "...... /init/CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd". These structures are divided into two groups and provided at "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR" and "....../init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR".

**Training**

Expand Down Expand Up @@ -331,7 +329,7 @@ Description of keywords:
|     "context_type"| str| The connection used to remote machine.|
|     "local_root" | str| The dir where the tasks and relating files locate.|
|     "remote_root" | str| The dir where the tasks are executed on the remote machine.|
| "machine"| dict| The definition of resources.|
| "resource"| dict| The definition of resources.|
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should be resources instead of resource

|     "number_node" | int| The number of node need for each job.|
|     "cpu_per_node"| int| cpu numbers of each node assigned to each job.|
|     "gpu_per_node"| int| gpu numbers of each node assigned to each job.|
Expand Down