Add static calculation feature to matcalc/relaxation.py #29
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In the original relaxation.py, users are allowed to do cell relaxation or atoms only relaxation. Static calculation is an important feature itself and also part of some complex applications (eg. QHA). As MatCalc provides a universal interface for different uMLIPs, how about we add this feature to RelaxCalc? The default is still cell relaxation, and user can set "relax_atoms" and "relax_cell" to False to do static calculation. Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
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This is good, but I will need unittests for all three different options. |
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
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Okay, I think it should be fine now. Credit to Dr Ko, learn a lot about how to do unittests from MatGL. |
shyuep
reviewed
Sep 5, 2024
tests/test_relaxation.py
Outdated
| forces: ArrayLike = result["forces"] | ||
| stresses: ArrayLike = result["stress"] | ||
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| assert isinstance(energy, float) |
There was a problem hiding this comment.
These asserts should be based on value, not type.
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
Signed-off-by: Runze Liu <[email protected]>
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In the original relaxation.py, users are allowed to do cell relaxation or atoms only relaxation. Static calculation is an important feature itself and also part of some complex applications (eg. QHA). As MatCalc provides a universal interface for different uMLIPs, how about we add this feature to RelaxCalc? The default is still cell relaxation, and user can set "relax_atoms" and "relax_cell" to False to do static calculation.
Summary
Major changes:
Todos
If this is work in progress, what else needs to be done?
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: