From v1json and To json and fix the support for NRL json #104

QG-phy · 2024-03-27T17:42:09Z

fix the nnsk from reference to load model in JSON format. and support the v1 version JSON model.
add and fix the function of to_json make the model can be saved to a JSON format.
update and fix the support of loading NRL json model.
update read NRL par data to dptbsk json v2 model.

1. change default of push from None to False 2. fix bug in checking the model_options in model and input jdata. 3. fix bug in load v1 json model.

… train the model.

…rom_v1json

…v2 format.

QG-phy · 2024-04-01T15:01:24Z

@floatingCatty 你可以review 这部分代码了。

- read NRL par data to v2 json model for dptb-sk.

dptb/nn/nnsk.py

floatingCatty · 2024-04-02T07:35:48Z

dptb/nn/nnsk.py

+
+            assert 'version' in json_model, "The version of the model is not provided in the json model file."
+            ckpt_version = json_model.get("version")
+            if ckpt_version not in [1,2]:


或许version也可以放constant里？

已经加入

floatingCatty · 2024-04-02T07:53:43Z

dptb/nn/nnsk.py

        # load hopping params
        for orbpair, skparam in hopping_param.items():
            skparam = torch.tensor(skparam, dtype=dtype, device=device)
-            skparam[0] *= 13.605662285137 * 2
+            if ene_unit == "Hartree" and hopping['method'] not in ['NRL', 'NRL1', 'NRL2']:


这边如果是NRL那不需要处理嘛

nrl 的参数格式和我们其他的不一样。不能这么简单的用第0个乘一下。我对于NRL的json已经基于默认单位eV 处理完了。不需要在这里单独的处理。另外这个单位的转换现在是非常特有的情况才会用到，只有读取旧版的时候才有用。我们v2版本的json全部是单位强制为eV.

QG-phy and others added 30 commits March 26, 2024 19:06

add example for from v1 json model using AlAs.

0937f4e

fix :

08d9f9a

1. change default of push from None to False 2. fix bug in checking the model_options in model and input jdata. 3. fix bug in load v1 json model.

update nnsk.py and test_sktb.py

0fa4ebd

add test from v1 json.

3ae565b

update config_sk.py and config_skenv.py

c159071

update deeptb.py and nnsk.py

aa2ddf2

update .gitignore and plot_from_v1.ipynb

89dc011

updata exampe of AlAs

5363b01

chore: create input.json

e931f67

add examle for load strain model from v1 json using silicon example

a0c20ae

add test for strain v1 json model

9009a02

fix: update train.py to make it able to load v1 josn model to further…

90bad29

… train the model.

test: update test_sktb.py and test_trainer.py

5f0ead9

update train.py

ef54661

fix onsite_param for to_model_v1

f1e9f1f

fix hopping_param for to_model_v1

91700fd

Merge branch 'deepmodeling:main' into from_v1json

6e26dd7

Merge branch 'from_v1json' of https://github.com/QG-phy/DeePTB into f…

88691cf

…rom_v1json

test: create test_tov1json.py

c1ea17d

update nnsk.py: add new feature to save to json and load json v1 and …

fb5212b

…v2 format.

update nnsk.py

2153859

update nnsk.py

0b9a295

fix tojson

2a9225d

fix bugs in load json in nnsk

078fb11

update the json example

96b51da

update json example for Si

540dbbb

fix test_tojson.py

cc933d6

add test

cb50dab

add support for overlap in json model

decd0f2

update hopping.py

19315f2

QG-phy added 5 commits April 1, 2024 11:02

update nnsk.py

a0a92ee

update band.py

3d8fb54

update nnsk json

bb8bad6

update example of json

480c4e7

update test json

72c7f9f

QG-phy requested a review from floatingCatty April 1, 2024 15:00

QG-phy changed the title ~~From v1json~~ From v1json and To json and fix the support for NRL json Apr 1, 2024

QG-phy added 5 commits April 2, 2024 01:05

update read_NRL_tojson.py

81577cc

- read NRL par data to v2 json model for dptb-sk.

update the NRL_TB example

7203c20

update freeze

84d9b1f

update NRL example

666ba44

add test for nrl

85c0ca6

floatingCatty reviewed Apr 2, 2024

View reviewed changes

QG-phy added 4 commits April 2, 2024 16:26

update nnsk.py

bcf3f0c

add ALLOWED_VERSIONS constant

2184119

add command p2j to convert pth ckpt to json ckpt.

5f3535e

add test nrl2json and pth2json

81ad73c

QG-phy merged commit 48e503c into deepmodeling:main Apr 2, 2024
2 checks passed

QG-phy deleted the from_v1json branch April 2, 2024 15:18

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From v1json and To json and fix the support for NRL json #104

From v1json and To json and fix the support for NRL json #104

QG-phy commented Mar 27, 2024 •

edited

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QG-phy commented Apr 1, 2024

floatingCatty Apr 2, 2024

QG-phy Apr 2, 2024

floatingCatty Apr 2, 2024

QG-phy Apr 2, 2024

From v1json and To json and fix the support for NRL json #104

From v1json and To json and fix the support for NRL json #104

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QG-phy commented Mar 27, 2024 • edited Loading

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QG-phy commented Mar 27, 2024 •

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