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bytedance / DeepSolid

A library combining solid quantum Monte Carlo and neural network.
Apache License 2.0
32 stars 7 forks source link

errors when run example from "Customize your system". #2

Closed pincher-chen closed 1 year ago

pincher-chen commented 1 year ago

Hi,

When I try a example in README, an error occurs:

$ python ../bin/deepsolid --config=./config.py:He,1 --config.batch_size 4096

"jax.host_id has been renamed to jax.process_index. This alias " I0209 11:46:10.033802 140551624116032 process.py:150] Pretrain using Net distribution. Traceback (most recent call last): File "../bin/deepsolid", line 37, in app.run(main) File "~/anaconda3/envs/Pmg/lib/python3.7/site-packages/absl/app.py", line 308, in run _run_main(main, args) File "~/anaconda3/envs/Pmg/lib/python3.7/site-packages/absl/app.py", line 254, in _run_main sys.exit(main(argv)) File "../bin/deepsolid", line 33, in main process.process(cfg) File "~/envs/apps/DeepSolid/DeepSolid/process.py", line 161, in process full_det=cfg.network.detnet.full_det, File "~/apps/DeepSolid/DeepSolid/pretrain.py", line 152, in pretrain_hartree_fock target = scf_approx.eval_orb_mat(np.array(data.reshape([-1, cell.nelectron, 3]), dtype=np.float64)) File "~/apps/DeepSolid/DeepSolid/hf.py", line 143, in eval_orb_mat aos = self.eval_orbitals_pbc(coord) File "~/apps/DeepSolid/DeepSolid/hf.py", line 113, in eval_orbitals_pbc prim_coord, wrap = distance.np_enforce_pbc(self.primitive_cell.a, coord.reshape([coord.shape[0], -1])) File "~/apps/DeepSolid/DeepSolid/distance.py", line 178, in np_enforce_pbc dim = latvec.shape[-1] AttributeError: 'str' object has no attribute 'shape'

Here the code in np_enforce_pbc funcion:

$ vi /data/chenp/apps/DeepSolid/DeepSolid/distance.py +178 line 178 dim = latvec.shape[-1] line 179 epos = epos.reshape(-1, dim) line 180 recpvecs = np.linalg.inv(latvec)

I try to change latvec format to numpy, but it does not work. Have I used wrong configures?

GiantElephant123 commented 1 year ago

Sorry for the late response, I just see it. I think it's a mistake in README.md and I have fixed it:https://github.com/bytedance/DeepSolid/commit/a56f713b277d78d340efa154d06b76f58021b6ec. cell.a is set to a string and leads to all the mistakes. cell.a should be set to a numpy array corresponding to the lattice vectors.