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feat: add DeePMD property tools
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‎.github/workflows/property_tools_tests.yml‎

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name: DeePMD Property Tools Tests
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on:
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push:
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paths:
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- "deepmd/deepmd_property_tools/**"
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- ".github/workflows/property_tools_tests.yml"
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pull_request:
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paths:
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- "deepmd/deepmd_property_tools/**"
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- ".github/workflows/property_tools_tests.yml"
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jobs:
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test:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python
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uses: actions/setup-python@v5
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with:
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python-version: "3.10"
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- name: Install lightweight test dependencies
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run: |
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python -m pip install --upgrade pip
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python -m pip install numpy pytest
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- name: Run unit tests
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env:
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PYTHONPATH: deepmd/deepmd_property_tools
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run: |
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python -m pytest deepmd/deepmd_property_tools/tests -v

‎deepmd/deepmd_property_tools/DATA/dataset_demo.csv‎

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SMILES,Property
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-4.0014 -1.2718 -1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
29+
-4.7770 -0.3201 -1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
30+
-4.2052 0.2489 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
31+
-4.8032 1.3300 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
32+
-6.1981 1.3799 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
33+
-4.2250 2.2584 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
34+
4.8519 -0.0573 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
35+
1.4897 -1.9916 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
36+
2.1983 -0.3952 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
37+
-0.9612 -1.8291 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
38+
-0.7348 -1.6499 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
39+
1 2 2 0
40+
2 3 1 0
41+
3 4 2 0
42+
4 5 1 0
43+
5 6 1 0
44+
6 7 2 0
45+
7 8 1 0
46+
8 9 1 0
47+
9 10 1 0
48+
9 11 2 0
49+
8 12 1 0
50+
12 13 1 0
51+
13 14 1 0
52+
14 15 1 0
53+
14 16 2 0
54+
13 17 1 0
55+
17 18 1 0
56+
18 19 1 0
57+
19 20 1 0
58+
19 21 2 0
59+
18 22 1 0
60+
22 23 2 0
61+
23 24 1 0
62+
24 25 1 0
63+
25 26 2 0
64+
26 27 1 0
65+
27 28 1 0
66+
27 29 2 0
67+
2 30 1 0
68+
7 3 1 0
69+
26 22 1 0
70+
12 31 1 0
71+
12 32 1 0
72+
17 33 1 0
73+
17 34 1 0
74+
M CHG 8 2 1 9 1 10 -1 14 1 15 -1 19 1 20 -1 27 1
75+
M CHG 2 28 -1 30 -1
76+
M END

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