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add doc: create a model (deepmodeling#1143)
* add doc: create a model * use another reference style
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# Create a model | ||
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If you'd like to create a new model that isn't covered by the existing DeePMD-kit library, but reuse DeePMD-kit's other efficient module such as data processing, trainner, etc, you may want to read this section. | ||
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To incorporate your custom model you'll need to: | ||
1. Register and implement new components (e.g. descriptor) in a Python file. You may also want to regiester new TensorFlow OPs if necessary. | ||
2. Register new arguments for user inputs. | ||
3. Package new codes into a Python package. | ||
4. Test new models. | ||
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## Design a new component | ||
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When creating a new component, take descriptor as the example, you should inherit {py:class}`deepmd.descriptor.descriptor.Descriptor` class and override several methods. Abstract methods such as {py:class}`deepmd.descriptor.descriptor.Descriptor.build` must be implemented and others are not. You should keep arguments of these methods unchanged. | ||
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After implementation, you need to register the component with a key: | ||
```py | ||
from deepmd.descriptor import Descriptor | ||
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@Descriptor.register("some_descrpt") | ||
class SomeDescript(Descriptor): | ||
def __init__(self, arg1: bool, arg2: float) -> None: | ||
pass | ||
``` | ||
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## Register new arguments | ||
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To let some one uses your new component in their input file, you need to create a new methods that returns some `Argument` of your new component, and then register new arguments. For example, the code below | ||
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```py | ||
from typing import List | ||
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from dargs import Argument | ||
from deepmd.utils.argcheck import descrpt_args_plugin | ||
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@descrpt_args_plugin.register("some_descrpt") | ||
def descrpt_some_args() -> List[Argument]: | ||
return [ | ||
Argument("arg1", bool, optional=False, doc="balabala"), | ||
Argument("arg2", float, optional=True, default=6.0, doc="haha"), | ||
] | ||
``` | ||
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allows one to use your new descriptor as below: | ||
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```json | ||
"descriptor" :{ | ||
"type": "some_descrpt", | ||
"arg1": true, | ||
"arg2": 6.0 | ||
} | ||
``` | ||
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The arguments here should be consistent with the class arguments of your new componenet. | ||
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## Package new codes | ||
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You may use `setuptools` to package new codes into a new Python package. It's crirical to add your new component to `entry_points['deepmd']` in `setup.py`: | ||
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```py | ||
entry_points={ | ||
'deepmd': [ | ||
'some_descrpt=deepmd_some_descrtpt:SomeDescript', | ||
], | ||
}, | ||
``` | ||
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where `deepmd_some_descrtpt` is the module of your codes. It is equivalent to `from deepmd_some_descrtpt import SomeDescript`. | ||
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If you place `SomeDescript` and `descrpt_some_args` into different modules, you are also expected to add `descrpt_some_args` to `entry_points`. | ||
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After you install your new package, you can now use `dp train` to run your new model. |