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error happened when running your example

Open A-zhudong opened this issue 10 months ago • 3 comments

WARNING:tensorflow:From /work/zhud/miniconda/envs/fsdp/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:588: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version. Instructions for updating: experimental_relax_shapes is deprecated, use reduce_retracing instead Full Formula (In1 Cu1 P2 Se6) Reduced Formula: InCu(PSe3)2 abc : 6.427139 6.427140 23.432263 angles: 90.000000 90.000000 119.999999 pbc : True True True Sites (10)

SP a b c


0 In 0 0 0.850752 1 Cu 0.333334 0.666668 0.850752 2 P 0.666666 0.333332 0.802163 3 P 0.666666 0.333332 0.899341 4 Se 0.341033 0.348514 0.777139 5 Se 0.007482 0.658967 0.777139 6 Se 0.007482 0.348514 0.924365 7 Se 0.651486 0.658967 0.924365 8 Se 0.341033 0.992518 0.924365 9 Se 0.651486 0.992518 0.777139 Generated SLICES: In Cu P P Se Se Se Se Se Se 0 8 o-o 0 5 o-o 0 4 ooo 0 7 --o 0 9 --o 0 6 ooo 1 7 ooo 1 4 ooo 1 9 ooo 1 6 ooo 1 5 ooo 1 8 ooo 2 9 o-o 2 5 +oo 2 3 ooo 2 4 ooo 3 6 +oo 3 8 o-o 3 7 ooo ERROR:root:Could not obtain the lattice basis from the cycle vectors! Traceback (most recent call last): File "/work/user/wuzh/zd/GIT-Mol/crystal-text-llm-main/slice_example.py", line 38, in reconstructed_structure, final_energy_per_atom = backend.SLICES2structure(slices_NdSiRu) File "/work/zhud/miniconda/envs/fsdp/lib/python3.9/site-packages/slices/core.py", line 1865, in SLICES2structure structures,final_energy_per_atom = self.to_structures() File "/work/zhud/miniconda/envs/fsdp/lib/python3.9/site-packages/slices/core.py", line 1767, in to_structures net.get_metric_tensor() File "/work/zhud/miniconda/envs/fsdp/lib/python3.9/site-packages/slices/tobascco_net.py", line 711, in get_metric_tensor np.dot(self.lattice_basis, self.eon_projection), self.lattice_basis.T TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'

Could you please tell me why this happen? Thanks

A-zhudong avatar Dec 19 '24 12:12 A-zhudong