removing few unwanted files (8c0a3c26) · Commits · 钟慕尧 / deepchem

deepchem/feat/material_featurizers/lcnn_featurizer.py

+2 −0

Original line number	Diff line number	Diff line
		@@ -277,6 +277,8 @@ class _SiteEnvironment(object):
		ns x 3. coordinates of positions. ns is the number of sites.
		sitetypes: ns. sitetype for each site
		sitetypes: List[str]
		List of site properties mentioning if it is a active site "Ai"
		or spectator site "Si".

		Returns
		------

deepchem/feat/tests/data/platinum_absorption_strucutre.json

deleted100644 → 0

+0 −46

Original line number	Diff line number	Diff line
		{
		"primitive_cell": "#primitive strucutre\n2.81852800e+00 0.00000000e+00 0.00000000e+00 T\n-1.40926400e+00 2.44091700e+00 0.00000000e+00 T\n0.00000000e+00 0.00000000e+00 2.55082550e+01 F\n1 1\n1 0 2\n6\n0.666670000000 0.333330000000 0.090220999986 S1\n0.333330000000 0.666670000000 0.180439359180 S1\n0.000000000000 0.000000000000 0.270657718374 S1\n0.666670000000 0.333330000000 0.360876077568 S1\n0.333330000000 0.666670000000 0.451094436762 S1\n0.000000000000 0.000000000000 0.496569911270 A1\n",
		"structure": "-4.22779200e+00 -2.44091700e+00 0.00000000e+00\n 2.81852800e+00 -4.88183400e+00 0.00000000e+00\n 0.00000000e+00 0.00000000e+00 2.31755900e+01\n24\n 0.333330000000 0.500000000000 0.099298999982 S1\n 0.000000000000 0.500000000000 0.198598000008 S1\n 0.166670000000 0.250000000000 0.297897000033 S1\n 0.333330000000 0.500000000000 0.397196000059 S1\n 0.000000000000 0.500000000000 0.496495000084 S1\n 0.333330000000 0.000000000000 0.099298999982 S1\n 0.000000000000 0.000000000000 0.198598000008 S1\n 0.166670000000 0.750000000000 0.297897000033 S1\n 0.333330000000 0.000000000000 0.397196000059 S1\n 0.000000000000 0.000000000000 0.496495000084 S1\n 0.833330000000 0.250000000000 0.099298999982 S1\n 0.500000000000 0.250000000000 0.198598000008 S1\n 0.666670000000 0.000000000000 0.297897000033 S1\n 0.833330000000 0.250000000000 0.397196000059 S1\n 0.500000000000 0.250000000000 0.496495000084 S1\n 0.833330000000 0.750000000000 0.099298999982 S1\n 0.500000000000 0.750000000000 0.198598000008 S1\n 0.666670000000 0.500000000000 0.297897000033 S1\n 0.833330000000 0.750000000000 0.397196000059 S1\n 0.500000000000 0.750000000000 0.496495000084 S1\n 0.666670000000 0.500000000000 0.546547663253 A1 0\n 0.666670000000 0.000000000000 0.546547663253 A1 0\n 0.166670000000 0.750000000000 0.546547663253 A1 2\n 0.166670000000 0.250000000000 0.546547663253 A1 1\n",
		"node_feature": [
		[0.0, 1.0, 0.0],
		[0.0, 1.0, 0.0],
		[0.0, 0.0, 1.0],
		[1.0, 0.0, 0.0]
		],
		"edges": [
		[
		[
		[0, 2, 3, 1, 1, 2, 3, 1, 0, 2, 3, 1, 0, 1, 2, 0, 0, 3, 1],
		[0, 3, 2, 1, 1, 3, 2, 1, 0, 3, 2, 1, 0, 1, 3, 0, 0, 2, 1],
		[0, 1, 2, 0, 1, 2, 0, 3, 1, 0, 3, 1, 2, 0, 3, 1, 3, 1, 2],
		[0, 1, 3, 0, 1, 3, 0, 2, 1, 0, 2, 1, 3, 0, 2, 1, 2, 1, 3],
		[0, 3, 0, 1, 0, 1, 3, 2, 1, 2, 1, 0, 2, 1, 0, 1, 3, 2, 3],
		[0, 2, 0, 1, 0, 1, 2, 3, 1, 3, 1, 0, 3, 1, 0, 1, 2, 3, 2]
		],
		[
		[1, 3, 2, 0, 0, 3, 2, 0, 1, 3, 2, 0, 1, 0, 3, 1, 1, 2, 0],
		[1, 2, 3, 0, 0, 2, 3, 0, 1, 2, 3, 0, 1, 0, 2, 1, 1, 3, 0],
		[1, 0, 3, 1, 0, 3, 1, 2, 0, 1, 2, 0, 3, 1, 2, 0, 2, 0, 3],
		[1, 0, 2, 1, 0, 2, 1, 3, 0, 1, 3, 0, 2, 1, 3, 0, 3, 0, 2],
		[1, 2, 1, 0, 1, 0, 2, 3, 0, 3, 0, 1, 3, 0, 1, 0, 2, 3, 2],
		[1, 3, 1, 0, 1, 0, 3, 2, 0, 2, 0, 1, 2, 0, 1, 0, 3, 2, 3]
		],
		[
		[2, 1, 0, 3, 3, 1, 0, 3, 2, 1, 0, 3, 2, 3, 1, 2, 2, 0, 3],
		[2, 0, 1, 3, 3, 0, 1, 3, 2, 0, 1, 3, 2, 3, 0, 2, 2, 1, 3],
		[2, 3, 1, 2, 3, 1, 2, 0, 3, 2, 0, 3, 1, 2, 0, 3, 0, 3, 1],
		[2, 3, 0, 2, 3, 0, 2, 1, 3, 2, 1, 3, 0, 2, 1, 3, 1, 3, 0],
		[2, 0, 2, 3, 2, 3, 0, 1, 3, 1, 3, 2, 1, 3, 2, 3, 0, 1, 0],
		[2, 1, 2, 3, 2, 3, 1, 0, 3, 0, 3, 2, 0, 3, 2, 3, 1, 0, 1]
		],
		[
		[3, 0, 1, 2, 2, 0, 1, 2, 3, 0, 1, 2, 3, 2, 0, 3, 3, 1, 2],
		[3, 1, 0, 2, 2, 1, 0, 2, 3, 1, 0, 2, 3, 2, 1, 3, 3, 0, 2],
		[3, 2, 0, 3, 2, 0, 3, 1, 2, 3, 1, 2, 0, 3, 1, 2, 1, 2, 0],
		[3, 2, 1, 3, 2, 1, 3, 0, 2, 3, 0, 2, 1, 3, 0, 2, 0, 2, 1],
		[3, 1, 3, 2, 3, 2, 1, 0, 2, 0, 2, 3, 0, 2, 3, 2, 1, 0, 1],
		[3, 0, 3, 2, 3, 2, 0, 1, 2, 1, 2, 3, 1, 2, 3, 2, 0, 1, 0]
		]
		]
		]
		}

deepchem/molnet/load_function/material_datasets/load_Pt_NO_surface_adsorbate_energy.py

+4 −5

Original line number	Diff line number	Diff line
		@@ -105,12 +105,11 @@ def load_Platinum_Adsorption(
		--------
		>>>
		>> import deepchem as dc
		>> feat_args = {"cutoff": np.around(6.00, 2), "input_file_path": os.path.join(data_path,'input.in') }
		>> tasks, datasets, transformers = load_Platinum_Adsorption(
		reload=True,
		data_dir=data_path,
		save_dir=data_path,
		featurizer_kwargs=feat_args)
		>> reload=True,
		>> data_dir=data_path,
		>> save_dir=data_path,
		>> featurizer_kwargs=feat_args)
		>> train_dataset, val_dataset, test_dataset = datasets
		"""

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