DPGEN with constrained structures #878
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Add a new feature which can be used to generate constrained slab models automatically by specifying keywords "total_layers" and "fix_layers" in param.json (dpgen init_surf PARAM [MACHINE]), perturbating the atoms which is not fixed. Co-Authored-By: Cyanbeacon <[email protected]>
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Please resolve conflicts. |
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Please check if I understood correctly: This PR add constrains to POSCARS, so one may conduct the constrained vasp AIMD simulation of surface structures. |
Yes, your understanding is correct. This PR can generate constrained surface structures. The perturbations will only be added to the atoms which haven't been constrained. It seems that this PR is not necessary for training potential functions of surface models based on what you said. |
Maybe It can be used to generate constrained surface models with perturbations for other explorations. |
| @@ -214,6 +223,7 @@ def create_disturbs_abacus_dev(fin, nfile, dmax=1.0, etmax=0.1, ofmt="abacus", d | |||
| stru_d['cells'] = cell_new | |||
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| convert_mat = np.linalg.inv(cell).dot(cell_new) | |||
| convert_mat = np.linalg.inv(cell)*cell_new | |||
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This was a bug fixed #815 .
It seems that at some point you did not track the changes with git. I suspect there are other unwanted changes in this PR.
I suggest you checking out a new branch based on the latest devel branch, applying your changes on it and then resubmitting the PR.
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Ok, thanks for your suggestion. I will track the latest devel branch and resubmit the PR.
Add a new feature which can be used to generate constrained slab models automatically by specifying keywords "total_layers" and "fix_layers" in param.json (dpgen init_surf PARAM [MACHINE]), perturbating the atoms which is not fixed.
Co-Authored-By: Cyanbeacon [email protected]