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Some issue in simulation Step #21
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Hi! |
Thanks @steven60411. I've also changed is to the Hi @MaciejMajew ! I can't find the .ckpt file in the provided address, it is either included here: https://github.com/torchmd/torchmd-net/tree/main/examples/pretrained |
Thanks for noticing the missing file.
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@MaciejMajew Thanks providing the pre-training weights. I do encounter a few issues in the following steps:
I tried to use the models arguments from ANI1-equivariant_transformer or transformer, then the model params and size are missing:
Would you mind taking a look at this? |
The net shared here was trained using the old code, therefore you should use a compatible calculator to simulate that: If you use the old code you should execute the tutorial without any issue.
The new
Sorry for the inconvenience, I will try to update torchmd-cg repo and the tutorial as soon as possible. Until then I will put a warning. |
@MaciejMajew Hi, Maciej. Thank you so much for the clarification! I can now use the current version of |
I'm glad I could help. What is the error you get with training? |
Hi! I'm back
I've git clone the "torchmd-net-legacy" repo, is there any change I need to do in any file? |
It looks like you need to export the path of "torchmd-net-legacy" to your pythonpath:
or edit it directly in your bashrc: https://bic-berkeley.github.io/psych-214-fall-2016/using_pythonpath.html |
@MaciejMajew Thanks! I'll try it later |
I have use this file to train a forcefield and it succeed. However, we use the force field in the simulate.yaml, it still errors "KeyError: 'embedding_dimension". Can you give me a updated simulate.yaml file? In adddtion, i look forward to the new mannual of TorchMD.
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Hi!
![image](https://user-images.githubusercontent.com/77240157/146575670-6fc56c58-3dcd-4231-8869-2112bbd48414.png)
![image](https://user-images.githubusercontent.com/77240157/146577823-7ad2b068-f994-4978-bc48-7f5dbeb5bdf6.png)
During the simulation step, we have this issue
I've noticed in the old torchmdnet legacy there is a file called torchmdcalc.py in /torchmdnet/nnp/calculators/
but in the updated one the repo and file name have been changed
I found a file called calculators.py in new torchmdnet repo and assume that it has the same function as torchmdcal.py
After changing the module line in simulation.yaml it shows:
Don't know why there is missing file, help! :(
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