[Bug]: vasp_utils.py , parse_vasp_dir function gives me error when parsing file. #147
Description
Email (Optional)
Version
0.3.5
Which OS(es) are you using?
- MacOS
- Windows
- Linux
What happened?
- I am attempting to run the parse_vasp_dir function, I have a directory that contains all of the necessary files, I know they are fully converged. Here are the files I'm attempting to run, I removed the wavefunction and charge files because of size.
test.zip
Code snippet
# ./my_vasp_calc_dir contains vasprun.xml OSZICAR etc.
dataset_dict = parse_vasp_dir(file_root="/home/USER/NbOC/test")
print(list(dataset_dict))Log output
RuntimeError Traceback (most recent call last)
Cell In[2], line 4
1 from chgnet.utils import parse_vasp_dir
3 # ./my_vasp_calc_dir contains vasprun.xml OSZICAR etc.
----> 4 dataset_dict = parse_vasp_dir(file_root="/home/nacho/NbOC/test")
5 print(list(dataset_dict))
File ~\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.11_qbz5n2kfra8p0\LocalCache\local-packages\Python311\site-packages\chgnet\utils\vasp_utils.py:151, in parse_vasp_dir(file_root, check_electronic_convergence)
148 dataset["stress"].append(ionic_step["stress"])
150 if dataset["uncorrected_total_energy"] == []:
--> 151 raise RuntimeError(f"No data parsed from {file_root}!")
153 return dataset
RuntimeError: No data parsed from /home/USER/NbOC/test!Code of Conduct
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