[WIP] Implementation of 2D crystal former #7
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added 30 commits
October 30, 2024 17:11
added 4 commits
November 20, 2024 11:18
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Layer group functions and corresponding tests added. |
GiggleLiu
reviewed
Nov 27, 2024
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If this dataset is for testing, maybe move it to the test folder?
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What is the difference between these two files? Why not convert the items to list in a programmatical way?
| from crystalformer.src.lattice import symmetrize_lattice | ||
| from crystalformer.src.wyckoff import mult_table, symops | ||
| from crystalformer.src.sym_group import * | ||
| # from crystalformer.src.lattice import symmetrize_lattice |
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| import numpy as np | ||
| np.set_printoptions(threshold=np.inf) | ||
| # import numpy as np |
| x = jnp.array([0.123, 0.123, 0.25]) | ||
| y = project_x(g, w, x, idx) | ||
| assert jnp.allclose(y, jnp.array([0.877, 0.877, 0.75])) | ||
| # x = jnp.array([0.123, 0.123, 0.25]) |
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| # def test_symmetrize_atoms(): | ||
| # from crystalformer.src.wyckoff import symmetrize_atoms | ||
| # from pymatgen.symmetry.groups import SpaceGroup |
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| # ============= params to control the generation ============= | ||
| spacegroup = 2 # 设置生成的晶体的空间群，范围为1-230 |
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