From d83a405fff8dbe0e0421236f10d11944a2d3eeea Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 25 May 2023 11:43:03 +0800 Subject: [PATCH 1/4] fix `set_size` in `to_deepmd_npy_mixed` func --- .idea/.gitignore | 8 ++ .idea/deployment.xml | 15 +++ .idea/dpdata_iprozd.iml | 12 +++ .idea/inspectionProfiles/Project_Default.xml | 27 +++++ .../inspectionProfiles/profiles_settings.xml | 6 ++ .idea/misc.xml | 4 + .idea/modules.xml | 8 ++ .idea/vcs.xml | 6 ++ dpdata/plugins/deepmd.py | 6 +- tests/test_deepmd_mixed.py | 101 ++++++++++++++++++ 10 files changed, 191 insertions(+), 2 deletions(-) create mode 100644 .idea/.gitignore create mode 100644 .idea/deployment.xml create mode 100644 .idea/dpdata_iprozd.iml create mode 100644 .idea/inspectionProfiles/Project_Default.xml create mode 100644 .idea/inspectionProfiles/profiles_settings.xml create mode 100644 .idea/misc.xml create mode 100644 .idea/modules.xml create mode 100644 .idea/vcs.xml diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 000000000..73f69e095 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,8 @@ +# Default ignored files +/shelf/ +/workspace.xml +# Datasource local storage ignored files +/dataSources/ +/dataSources.local.xml +# Editor-based HTTP Client requests +/httpRequests/ diff --git a/.idea/deployment.xml b/.idea/deployment.xml new file mode 100644 index 000000000..2f68b5935 --- /dev/null +++ b/.idea/deployment.xml @@ -0,0 +1,15 @@ + + + + + + + + + + + + + + \ No newline at end of file diff --git a/.idea/dpdata_iprozd.iml b/.idea/dpdata_iprozd.iml new file mode 100644 index 000000000..9445686e6 --- /dev/null +++ b/.idea/dpdata_iprozd.iml @@ -0,0 +1,12 @@ + + + + + + + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/Project_Default.xml b/.idea/inspectionProfiles/Project_Default.xml new file mode 100644 index 000000000..67260150e --- /dev/null +++ b/.idea/inspectionProfiles/Project_Default.xml @@ -0,0 +1,27 @@ + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 000000000..105ce2da2 --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 000000000..a46a2956a --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,4 @@ + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 000000000..143f36772 --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 000000000..94a25f7f4 --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index 51fd4667a..ebe26561b 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -95,7 +95,7 @@ def from_system_mix(self, file_name, type_map=None, **kwargs): file_name, type_map=type_map, labels=False ) - def to_system(self, data, file_name, prec=np.float64, **kwargs): + def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs): """Dump the system in deepmd mixed type format (numpy binary) to `folder`. The frames were already split to different systems, so these frames can be dumped to one single subfolders @@ -107,12 +107,14 @@ def to_system(self, data, file_name, prec=np.float64, **kwargs): System data file_name : str The output folder + set_size: int, default=2000 + set size prec : {numpy.float32, numpy.float64} The floating point precision of the compressed data **kwargs : dict other parameters """ - dpdata.deepmd.mixed.dump(file_name, data, comp_prec=prec) + dpdata.deepmd.mixed.dump(file_name, data, set_size=set_size, comp_prec=prec) def from_labeled_system_mix(self, file_name, type_map=None, **kwargs): return dpdata.deepmd.mixed.to_system_data( diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py index 6311410ef..7e522e065 100644 --- a/tests/test_deepmd_mixed.py +++ b/tests/test_deepmd_mixed.py @@ -109,6 +109,107 @@ def test_str(self): ) +class TestMixedMultiSystemsDumpLoadSetSize( + unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + ) + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed", set_size=1) + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") + self.system_1 = self.ms["C1H4A0B0D0"] + self.system_2 = self.systems["C1H4A0B0D0"] + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 5) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "C1H4A0B0D0", + "C1H3A0B0D0", + "C1H1A1B2D0", + "C1H1A2B1D0", + "C1H1A1B0D2", + ] + self.system_sizes = { + "C1H4A0B0D0": 1, + "C1H3A0B0D0": 1, + "C1H1A1B2D0": 1, + "C1H1A2B1D0": 1, + "C1H1A1B0D2": 1, + } + self.atom_names = ["C", "H", "A", "B", "D"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + class TestMixedMultiSystemsTypeChange( unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC ): From 36792c95d702ff5c4e963150dd18018d92de0cb5 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 25 May 2023 11:43:50 +0800 Subject: [PATCH 2/4] Revert "fix `set_size` in `to_deepmd_npy_mixed` func" This reverts commit d83a405fff8dbe0e0421236f10d11944a2d3eeea. --- .idea/.gitignore | 8 -- .idea/deployment.xml | 15 --- .idea/dpdata_iprozd.iml | 12 --- .idea/inspectionProfiles/Project_Default.xml | 27 ----- .../inspectionProfiles/profiles_settings.xml | 6 -- .idea/misc.xml | 4 - .idea/modules.xml | 8 -- .idea/vcs.xml | 6 -- dpdata/plugins/deepmd.py | 6 +- tests/test_deepmd_mixed.py | 101 ------------------ 10 files changed, 2 insertions(+), 191 deletions(-) delete mode 100644 .idea/.gitignore delete mode 100644 .idea/deployment.xml delete mode 100644 .idea/dpdata_iprozd.iml delete mode 100644 .idea/inspectionProfiles/Project_Default.xml delete mode 100644 .idea/inspectionProfiles/profiles_settings.xml delete mode 100644 .idea/misc.xml delete mode 100644 .idea/modules.xml delete mode 100644 .idea/vcs.xml diff --git a/.idea/.gitignore b/.idea/.gitignore deleted file mode 100644 index 73f69e095..000000000 --- a/.idea/.gitignore +++ /dev/null @@ -1,8 +0,0 @@ -# Default ignored files -/shelf/ -/workspace.xml -# Datasource local storage ignored files -/dataSources/ -/dataSources.local.xml -# Editor-based HTTP Client requests -/httpRequests/ diff --git a/.idea/deployment.xml b/.idea/deployment.xml deleted file mode 100644 index 2f68b5935..000000000 --- a/.idea/deployment.xml +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - - - - \ No newline at end of file diff --git a/.idea/dpdata_iprozd.iml b/.idea/dpdata_iprozd.iml deleted file mode 100644 index 9445686e6..000000000 --- a/.idea/dpdata_iprozd.iml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - - - - - - \ No newline at end of file diff --git a/.idea/inspectionProfiles/Project_Default.xml b/.idea/inspectionProfiles/Project_Default.xml deleted file mode 100644 index 67260150e..000000000 --- a/.idea/inspectionProfiles/Project_Default.xml +++ /dev/null @@ -1,27 +0,0 @@ - - - - \ No newline at end of file diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml deleted file mode 100644 index 105ce2da2..000000000 --- a/.idea/inspectionProfiles/profiles_settings.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml deleted file mode 100644 index a46a2956a..000000000 --- a/.idea/misc.xml +++ /dev/null @@ -1,4 +0,0 @@ - - - - \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml deleted file mode 100644 index 143f36772..000000000 --- a/.idea/modules.xml +++ /dev/null @@ -1,8 +0,0 @@ - - - - - - - - \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml deleted file mode 100644 index 94a25f7f4..000000000 --- a/.idea/vcs.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - - - \ No newline at end of file diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index ebe26561b..51fd4667a 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -95,7 +95,7 @@ def from_system_mix(self, file_name, type_map=None, **kwargs): file_name, type_map=type_map, labels=False ) - def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs): + def to_system(self, data, file_name, prec=np.float64, **kwargs): """Dump the system in deepmd mixed type format (numpy binary) to `folder`. The frames were already split to different systems, so these frames can be dumped to one single subfolders @@ -107,14 +107,12 @@ def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kw System data file_name : str The output folder - set_size: int, default=2000 - set size prec : {numpy.float32, numpy.float64} The floating point precision of the compressed data **kwargs : dict other parameters """ - dpdata.deepmd.mixed.dump(file_name, data, set_size=set_size, comp_prec=prec) + dpdata.deepmd.mixed.dump(file_name, data, comp_prec=prec) def from_labeled_system_mix(self, file_name, type_map=None, **kwargs): return dpdata.deepmd.mixed.to_system_data( diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py index 7e522e065..6311410ef 100644 --- a/tests/test_deepmd_mixed.py +++ b/tests/test_deepmd_mixed.py @@ -109,107 +109,6 @@ def test_str(self): ) -class TestMixedMultiSystemsDumpLoadSetSize( - unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC -): - def setUp(self): - self.places = 6 - self.e_places = 6 - self.f_places = 6 - self.v_places = 6 - - # C1H4 - system_1 = dpdata.LabeledSystem( - "gaussian/methane.gaussianlog", fmt="gaussian/log" - ) - - # C1H3 - system_2 = dpdata.LabeledSystem( - "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" - ) - - tmp_data = system_1.data.copy() - tmp_data["atom_numbs"] = [1, 1, 1, 2] - tmp_data["atom_names"] = ["C", "H", "A", "B"] - tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) - # C1H1A1B2 - system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) - - tmp_data = system_1.data.copy() - tmp_data["atom_numbs"] = [1, 1, 2, 1] - tmp_data["atom_names"] = ["C", "H", "A", "B"] - tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) - # C1H1A2B1 - system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) - - tmp_data = system_1.data.copy() - tmp_data["atom_numbs"] = [1, 1, 1, 2] - tmp_data["atom_names"] = ["C", "H", "A", "D"] - tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) - # C1H1A1C2 - system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) - - self.ms = dpdata.MultiSystems( - system_1, - system_2, - system_1_modified_type_1, - system_1_modified_type_2, - system_1_modified_type_3, - ) - self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed", set_size=1) - self.place_holder_ms = dpdata.MultiSystems() - self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") - self.systems = dpdata.MultiSystems() - self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") - self.system_1 = self.ms["C1H4A0B0D0"] - self.system_2 = self.systems["C1H4A0B0D0"] - mixed_sets = glob("tmp.deepmd.mixed/*/set.*") - self.assertEqual(len(mixed_sets), 5) - for i in mixed_sets: - self.assertEqual( - os.path.exists(os.path.join(i, "real_atom_types.npy")), True - ) - - self.system_names = [ - "C1H4A0B0D0", - "C1H3A0B0D0", - "C1H1A1B2D0", - "C1H1A2B1D0", - "C1H1A1B0D2", - ] - self.system_sizes = { - "C1H4A0B0D0": 1, - "C1H3A0B0D0": 1, - "C1H1A1B2D0": 1, - "C1H1A2B1D0": 1, - "C1H1A1B0D2": 1, - } - self.atom_names = ["C", "H", "A", "B", "D"] - - def tearDown(self): - if os.path.exists("tmp.deepmd.mixed"): - shutil.rmtree("tmp.deepmd.mixed") - - def test_len(self): - self.assertEqual(len(self.ms), 5) - self.assertEqual(len(self.place_holder_ms), 2) - self.assertEqual(len(self.systems), 5) - - def test_get_nframes(self): - self.assertEqual(self.ms.get_nframes(), 5) - self.assertEqual(self.place_holder_ms.get_nframes(), 5) - self.assertEqual(self.systems.get_nframes(), 5) - - def test_str(self): - self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") - self.assertEqual( - str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" - ) - self.assertEqual( - str(self.systems), "MultiSystems (5 systems containing 5 frames)" - ) - - class TestMixedMultiSystemsTypeChange( unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC ): From 0e2fd036f3ffb3ecddfa8429f355ce54415fce37 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 25 May 2023 11:51:23 +0800 Subject: [PATCH 3/4] fix set_size in to_deepmd_npy_mixed func --- dpdata/plugins/deepmd.py | 6 ++- tests/test_deepmd_mixed.py | 101 +++++++++++++++++++++++++++++++++++++ 2 files changed, 105 insertions(+), 2 deletions(-) diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index 51fd4667a..ebe26561b 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -95,7 +95,7 @@ def from_system_mix(self, file_name, type_map=None, **kwargs): file_name, type_map=type_map, labels=False ) - def to_system(self, data, file_name, prec=np.float64, **kwargs): + def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs): """Dump the system in deepmd mixed type format (numpy binary) to `folder`. The frames were already split to different systems, so these frames can be dumped to one single subfolders @@ -107,12 +107,14 @@ def to_system(self, data, file_name, prec=np.float64, **kwargs): System data file_name : str The output folder + set_size: int, default=2000 + set size prec : {numpy.float32, numpy.float64} The floating point precision of the compressed data **kwargs : dict other parameters """ - dpdata.deepmd.mixed.dump(file_name, data, comp_prec=prec) + dpdata.deepmd.mixed.dump(file_name, data, set_size=set_size, comp_prec=prec) def from_labeled_system_mix(self, file_name, type_map=None, **kwargs): return dpdata.deepmd.mixed.to_system_data( diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py index 6311410ef..7e522e065 100644 --- a/tests/test_deepmd_mixed.py +++ b/tests/test_deepmd_mixed.py @@ -109,6 +109,107 @@ def test_str(self): ) +class TestMixedMultiSystemsDumpLoadSetSize( + unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC +): + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + # C1H4 + system_1 = dpdata.LabeledSystem( + "gaussian/methane.gaussianlog", fmt="gaussian/log" + ) + + # C1H3 + system_2 = dpdata.LabeledSystem( + "gaussian/methane_sub.gaussianlog", fmt="gaussian/log" + ) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1B2 + system_1_modified_type_1 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 2, 1] + tmp_data["atom_names"] = ["C", "H", "A", "B"] + tmp_data["atom_types"] = np.array([0, 1, 2, 2, 3]) + # C1H1A2B1 + system_1_modified_type_2 = dpdata.LabeledSystem(data=tmp_data) + + tmp_data = system_1.data.copy() + tmp_data["atom_numbs"] = [1, 1, 1, 2] + tmp_data["atom_names"] = ["C", "H", "A", "D"] + tmp_data["atom_types"] = np.array([0, 1, 2, 3, 3]) + # C1H1A1C2 + system_1_modified_type_3 = dpdata.LabeledSystem(data=tmp_data) + + self.ms = dpdata.MultiSystems( + system_1, + system_2, + system_1_modified_type_1, + system_1_modified_type_2, + system_1_modified_type_3, + ) + self.ms.to_deepmd_npy_mixed("tmp.deepmd.mixed", set_size=1) + self.place_holder_ms = dpdata.MultiSystems() + self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy") + self.systems = dpdata.MultiSystems() + self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed") + self.system_1 = self.ms["C1H4A0B0D0"] + self.system_2 = self.systems["C1H4A0B0D0"] + mixed_sets = glob("tmp.deepmd.mixed/*/set.*") + self.assertEqual(len(mixed_sets), 5) + for i in mixed_sets: + self.assertEqual( + os.path.exists(os.path.join(i, "real_atom_types.npy")), True + ) + + self.system_names = [ + "C1H4A0B0D0", + "C1H3A0B0D0", + "C1H1A1B2D0", + "C1H1A2B1D0", + "C1H1A1B0D2", + ] + self.system_sizes = { + "C1H4A0B0D0": 1, + "C1H3A0B0D0": 1, + "C1H1A1B2D0": 1, + "C1H1A2B1D0": 1, + "C1H1A1B0D2": 1, + } + self.atom_names = ["C", "H", "A", "B", "D"] + + def tearDown(self): + if os.path.exists("tmp.deepmd.mixed"): + shutil.rmtree("tmp.deepmd.mixed") + + def test_len(self): + self.assertEqual(len(self.ms), 5) + self.assertEqual(len(self.place_holder_ms), 2) + self.assertEqual(len(self.systems), 5) + + def test_get_nframes(self): + self.assertEqual(self.ms.get_nframes(), 5) + self.assertEqual(self.place_holder_ms.get_nframes(), 5) + self.assertEqual(self.systems.get_nframes(), 5) + + def test_str(self): + self.assertEqual(str(self.ms), "MultiSystems (5 systems containing 5 frames)") + self.assertEqual( + str(self.place_holder_ms), "MultiSystems (2 systems containing 5 frames)" + ) + self.assertEqual( + str(self.systems), "MultiSystems (5 systems containing 5 frames)" + ) + + class TestMixedMultiSystemsTypeChange( unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC ): From 9f1df974182a06c02006a5239d89ef3cbbf21f87 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 25 May 2023 03:51:56 +0000 Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/plugins/deepmd.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index ebe26561b..26cdc3824 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -95,7 +95,9 @@ def from_system_mix(self, file_name, type_map=None, **kwargs): file_name, type_map=type_map, labels=False ) - def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs): + def to_system( + self, data, file_name, set_size: int = 2000, prec=np.float64, **kwargs + ): """Dump the system in deepmd mixed type format (numpy binary) to `folder`. The frames were already split to different systems, so these frames can be dumped to one single subfolders @@ -107,7 +109,7 @@ def to_system(self, data, file_name, set_size: int = 2000, prec=np.float64, **kw System data file_name : str The output folder - set_size: int, default=2000 + set_size : int, default=2000 set size prec : {numpy.float32, numpy.float64} The floating point precision of the compressed data