run works on colab but fails on spyder❓ [QUESTION]

[rothmic]

run works on colab but fails on spyder❓ [QUESTION]

[rothmic]

Thank you for your answer!

[Linux-cpp-lisp]

Hi @rothmic ,

Can you please post the rest of your error message in full?

[rothmic]

Hi,
Sure, here is the full error massege:

wandb: Tracking run with wandb version 0.15.5
wandb: Run data is saved locally in C:\Users\rothmic1\nequip\wandb\run-20230712_090834-to13x91c
wandb: Run wandb offline to turn off syncing.
wandb: Syncing run example-run-cc10
wandb: View project at https://wandb.ai/teamteam5/toluene-example
wandb: View run at https://wandb.ai/teamteam5/toluene-example/runs/to13x91c
Torch device: cpu
Processing dataset...
Loaded data: Batch(batch=[13500], cell=[500, 3, 3], edge_cell_shift=[226396, 3], edge_index=[2, 226396], forces=[13500, 3], pbc=[500, 3], pos=[13500, 3], ptr=[501], total_energy=[500, 1])
processed data size: 9.40 MB
Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\shutil.py", line 791, in move
os.rename(src, real_dst)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr' -> 'results\cc10\processed_dataset_ed10f3155c57911f95ac812ffa6f458a9eeb9b33\.tmp-data.pth'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 39, in _process_moves
shutil.move(from_name, tmp_path)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\shutil.py", line 806, in move
os.unlink(src)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\auto_init.py", line 232, in instantiate
instance = builder(**positional_args, **final_optional_args)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 707, in init
super().init(
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 166, in init
super().init(root=root, type_mapper=type_mapper)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 50, in init
super().init(root=root, transform=type_mapper)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\torch_geometric\dataset.py", line 91, in init
self._process()
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\torch_geometric\dataset.py", line 176, in _process
self.process()
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 313, in process
torch.save((data, fixed_fields, self.include_frames), f)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\contextlib.py", line 120, in exit
next(self.gen)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 182, in atomic_write
_submit_move(Path(tp.name), Path(fname), blocking=blocking)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 128, in _submit_move
_process_moves([obj])
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 43, in _process_moves
_delete_files_if_exist([m[1] for m in moves])
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 25, in _delete_files_if_exist
f.unlink(missing_ok=True)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\pathlib.py", line 1324, in unlink
self._accessor.unlink(self)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr'

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\runpy.py", line 194, in _run_module_as_main
return _run_code(code, main_globals, None,
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\runpy.py", line 87, in run_code
exec(code, run_globals)
File "C:\Users\rothmic1\AppData\Local\Programs\Python\Python38\Scripts\nequip-train.exe_main.py", line 7, in
sys.exit(main())
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\scripts\train.py", line 72, in main
trainer = fresh_start(config)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\scripts\train.py", line 148, in fresh_start
dataset = dataset_from_config(config, prefix="dataset")
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data_build.py", line 78, in dataset_from_config
instance, _ = instantiate(
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\auto_init.py", line 234, in instantiate
raise RuntimeError(
RuntimeError: Failed to build object with prefix dataset using builder NpzDataset
Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\shutil.py", line 791, in move
os.rename(src, real_dst)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr' -> 'results\cc10\processed_dataset_ed10f3155c57911f95ac812ffa6f458a9eeb9b33\.tmp-data.pth~'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 39, in _process_moves
shutil.move(from_name, tmp_path)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\shutil.py", line 806, in move
os.unlink(src)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\auto_init.py", line 232, in instantiate
instance = builder(**positional_args, **final_optional_args)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 707, in init
super().init(
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 166, in init
super().init(root=root, type_mapper=type_mapper)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 50, in init
super().init(root=root, transform=type_mapper)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\torch_geometric\dataset.py", line 91, in init
self._process()
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\torch_geometric\dataset.py", line 176, in _process
self.process()
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data\dataset.py", line 313, in process
torch.save((data, fixed_fields, self.include_frames), f)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\contextlib.py", line 120, in exit
next(self.gen)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 182, in atomic_write
_submit_move(Path(tp.name), Path(fname), blocking=blocking)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 128, in _submit_move
_process_moves([obj])
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 43, in _process_moves
_delete_files_if_exist([m[1] for m in moves])
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\savenload.py", line 25, in _delete_files_if_exist
f.unlink(missing_ok=True)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\pathlib.py", line 1324, in unlink
self._accessor.unlink(self)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\Users\rothmic1\AppData\Local\Temp\tmp7b2kbyfr'

The above exception was the direct cause of the following exception:

Traceback (most recent call last):
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\runpy.py", line 194, in _run_module_as_main
return _run_code(code, main_globals, None,
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\runpy.py", line 87, in run_code
exec(code, run_globals)
File "C:\Users\rothmic1\AppData\Local\Programs\Python\Python38\Scripts\nequip-train.exe_main.py", line 7, in
sys.exit(main())
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\scripts\train.py", line 72, in main
trainer = fresh_start(config)
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\scripts\train.py", line 148, in fresh_start
dataset = dataset_from_config(config, prefix="dataset")
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\data_build.py", line 78, in dataset_from_config
instance, _ = instantiate(
File "c:\users\rothmic1\appdata\local\programs\python\python38\lib\site-packages\nequip\utils\auto_init.py", line 234, in instantiate
raise RuntimeError(
RuntimeError: Failed to build object with prefix dataset using builder NpzDataset
wandb: Waiting for W&B process to finish... (failed 1). Press Ctrl-C to abort syncing.
wandb: View run example-run-cc10 at: https://wandb.ai/teamteam5/toluene-example/runs/to13x91c
wandb: Synced 5 W&B file(s), 0 media file(s), 0 artifact file(s) and 0 other file(s)
wandb: Find logs at: .\wandb\run-20230712_090834-to13x91c\logs

Thank you!

[Linux-cpp-lisp]

See #229.

We do not support Windows. While things may sometimes work, there are obscure filesystems issues that come up. If you absolutely need to use Windows, use Windows Subsystem for Linux, where I've managed to run NequIP in the past (though not on a machine with a GPU, I have no idea what CUDA does in that context).