[Feature Request] Changing the default value of `type_one_side` to `True`

[wanghan-iapcm]

Summary

Changing the default value of type_one_side to True will enhance the performance on multi component systems.

Detailed Description

Now the default value of type_one_side is False, with which the number of embedding networks goes as square of number of atom types in the system. Setting it to True will reduce the number to the number of atom types. In almost all systems this will not lead to significant loss of accuracy. Thus False is the recommended value.

Further Information, Files, and Links

No response

[njzjz]

Are there any test results? Also, this is a breaking change. The alternative way is to throw a warning for this information. A link to FAQ could be contained.

[njzjz]

Changing the default value of type_one_side to True will enhance the performance on multi component systems.

I also notice that performance is not improved on CPUs.

[wanghan-iapcm]

Changing the default value of type_one_side to True will enhance the performance on multi component systems.

I also notice that performance is not improved on CPUs.

How many types do you have in your test system?

[njzjz]

I have a 7-type system. The CPU has a different parallel strategy than the GPU, so the performance is not significantly improved (only slightly).

[njzjz]

I think a better way is to set this parameter in the examples to true. However, we may need to do some tests first.