Open tomblister opened 4 months ago
@tomblister Hi, could you check which version of the mlip package you are using? This maml is suited for mlip-2. The min_dist is generated in a temporary file during the code running and this file will be deleted after the code finishes running.
Email (Optional)
tomblister@gmail.com
Version
v2023.9.9
Which OS(es) are you using?
What happened?
Dear Sir, I was running through the pes examples in the notebook of maml. However, when I ran the following step in the mtp example:
mtp.train( train_structures=train_structures, train_energies=train_energies, train_forces=train_forces, train_stresses=None, max_dist=5, stress_weight=0, )
the following returned:
**INFO:maml.utils._lammps:Structure index 0 is rotated. INFO:maml.utils._lammps:Structure index 1 is rotated. INFO:maml.utils._lammps:Structure index 2 is rotated. INFO:maml.utils._lammps:Structure index 3 is rotated. INFO:maml.utils._lammps:Structure index 4 is rotated. INFO:maml.utils._lammps:Structure index 5 is rotated. INFO:maml.utils._lammps:Structure index 6 is rotated. INFO:maml.utils._lammps:Structure index 7 is rotated. INFO:maml.utils._lammps:Structure index 8 is rotated. INFO:maml.utils._lammps:Structure index 9 is rotated.
ValueError Traceback (most recent call last) Cell In[3], line 1 ----> 1 mtp.train( 2 train_structures=train_structures, 3 train_energies=train_energies, 4 train_forces=train_forces, 5 train_stresses=None, 6 max_dist=5, 7 stress_weight=0, 8 )
File /opt/anaconda3/envs/myenv/lib/python3.8/site-packages/maml/apps/pes/_mtp.py:602, in MTPotential.train(self, train_structures, train_energies, train_forces, train_stresses, unfitted_mtp, max_dist, radial_basis_size, max_iter, energy_weight, force_weight, stress_weight, init_params, scale_by_force, bfgs_conv_tol, weighting) 600 with open("min_dist") as f: 601 lines = f.readlines() --> 602 min_dist = float(lines[-1].split(":")[1]) 604 with open(unfitted_mtp) as f: 605 template = f.read()
ValueError: could not convert string to float: ' command mindist does not exist.\n'
I could not find the "min_dist" in the example. Could you please offer me some help on this issue? Thank you!
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