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Bug in ASE NPT.set_strain_rate (ASE 3.25 or later)

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Summary

A bug exists in the set_strain_rate() method of the ASE NPT class, where it calls a non-existent method internally. This bug occurs in ASE 3.25 and later, and it is forcibly triggered when attempting to perform a simulation that applies strain with the NPT class, resulting in an AttributeError: 'NPT' object has no attribute '_triangular' error.

Solution

It is safe to use ASE <= 3.24. 

If you absolutely need to use a newer version, you can enable calculations by executing the following commands in your notebook.

For python3.11 environment:

!sed -i '267s/_triangular/_istriangular/' ~/.py311/lib/python3.11/site-packages/ase/md/npt.py

For python3.9 environment:

!sed -i '267s/_triangular/_istriangular/' ~/.py39/lib/python3.9/site-packages/ase/md/npt.py

After executing this command, please restart your notebook.

 

Notes

The command replaces a non-existent method with one that determines whether a matrix is triangular. If you update ASE, the result of the command will be overwritten, so you will need to execute it again.

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