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replace the old data type with the same name and throw warning #541

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merged 5 commits into from
Sep 18, 2023
Merged

replace the old data type with the same name and throw warning #541

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7ca7e68
drop the old data type with the same name and throw warning
njzjz Sep 14, 2023
3d09800
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 14, 2023
d332bfb
import warnings
njzjz Sep 14, 2023
f171c49
add test
njzjz Sep 15, 2023
d84b3de
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 15, 2023
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12 changes: 11 additions & 1 deletion dpdata/system.py
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
# %%
import glob
import os
import warnings
from copy import deepcopy
from typing import Any, Dict, Optional, Tuple, Union

Expand Down Expand Up @@ -963,7 +964,16 @@ def register_data_type(cls, *data_type: Tuple[DataType]):
*data_type : tuple[DataType]
data type to be regiestered
"""
cls.DTYPES = cls.DTYPES + tuple(data_type)
all_dtypes = cls.DTYPES + tuple(data_type)
dtypes_dict = {}
for dt in all_dtypes:
if dt.name in dtypes_dict:
warnings.warn(
f"Data type {dt.name} is registered twice; only the newly registered one will be used.",
UserWarning,
)
dtypes_dict[dt.name] = dt
cls.DTYPES = tuple(dtypes_dict.values())


def get_cell_perturb_matrix(cell_pert_fraction):
Expand Down
9 changes: 9 additions & 0 deletions tests/test_custom_data_type.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
import numpy as np

import dpdata
from dpdata.data_type import Axis, DataType


class TestDeepmdLoadDumpComp(unittest.TestCase):
Expand Down Expand Up @@ -44,6 +45,14 @@ def test_from_deepmd_hdf5(self):
x = dpdata.LabeledSystem("data_foo.h5", fmt="deepmd/hdf5")
np.testing.assert_allclose(x.data["foo"], self.foo)

def test_duplicated_data_type(self):
dt = DataType("foo", np.ndarray, (Axis.NFRAMES, 2, 4), required=False)
n_dtypes_old = len(dpdata.LabeledSystem.DTYPES)
with self.assertWarns(UserWarning):
dpdata.LabeledSystem.register_data_type(dt)
n_dtypes_new = len(dpdata.LabeledSystem.DTYPES)
self.assertEqual(n_dtypes_old, n_dtypes_new)


class TestDeepmdLoadDumpCompAny(unittest.TestCase):
def setUp(self):
Expand Down