vasp OUTCAR

[Yong-Q]

Email (Optional)

3244608729@qq.com

Version

3

Which OS(es) are you using?

• [ ] MacOS
• [ ] Windows
• [X] Linux

What happened?

1.from chgnet.utils import parse_vasp_dir

./my_vasp_calc_dir contains vasprun.xml OSZICAR etc.

dataset_dict = parse_vasp_dir(file_root="../../../PBS_O_WORKDIR/H2") print(dataset_dict.keys()) but: I found that my OUTCAR does not have the member attributes required by the dataset, and I do not know what your OUTCAR looks like

Code snippet

126     dataset = {
127         "structure": [],
128         "uncorrected_total_energy": [],
129         "energy_per_atom": [],
130         "force": [],
131         "magmom": [],
132         "stress": None if "stress" not in vasprun_orig.ionic_steps[0] else [],
133     }

Log output

vergence)
    148         dataset["stress"].append(ionic_step["stress"])
    150 if dataset["uncorrected_total_energy"] == []:
--> 151     raise Exception(f"No data parsed from {file_root}!")
    153 return dataset

Exception: No data parsed from ../../../PBS_O_WORKDIR/H2!

Code of Conduct

• [X] I agree to follow this project's Code of Conduct

[Yong-Q]

1