diff --git a/deepmd/utils/econf_embd.py b/deepmd/utils/econf_embd.py index a1b427ac7d..cdd9525f6b 100644 --- a/deepmd/utils/econf_embd.py +++ b/deepmd/utils/econf_embd.py @@ -1,13 +1,8 @@ # SPDX-License-Identifier: LGPL-3.0-or-later import numpy as np - -try: - import dpdata - from mendeleev import ( - element, - ) -except ImportError: - pass +from mendeleev import ( + element, +) ### # made by command @@ -173,7 +168,7 @@ maxl = maxn maxm = 2 * maxl + 1 -type_map = dpdata.periodic_table.ELEMENTS +type_map = list(electronic_configuration_embedding.keys()) ECONF_DIM = electronic_configuration_embedding[type_map[0]].shape[0] diff --git a/pyproject.toml b/pyproject.toml index ebb60b1712..2cb489ce43 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -47,6 +47,7 @@ dependencies = [ 'wcmatch', 'packaging', 'ml_dtypes', + 'mendeleev', ] requires-python = ">=3.8" keywords = ["deepmd"] @@ -78,7 +79,6 @@ test = [ "pytest-sugar", "pytest-split", "dpgui", - "mendeleev", ] docs = [ "sphinx>=3.1.1", diff --git a/source/tests/common/test_econf_embd.py b/source/tests/common/test_econf_embd.py index 3c4d1a3b4a..d24115c860 100644 --- a/source/tests/common/test_econf_embd.py +++ b/source/tests/common/test_econf_embd.py @@ -6,15 +6,7 @@ make_econf_embedding, ) -try: - import mendeleev # noqa: F401 - has_mendeleev = True -except ImportError: - has_mendeleev = False - - -@unittest.skipIf(not has_mendeleev, "does not have mendeleev installed, skip the UTs.") class TestEConfEmbd(unittest.TestCase): def test_fe(self): res = make_econf_embedding(["Fe"], flatten=False)["Fe"]