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Add static calculation feature to matcalc/relaxation.py #29

Merged
merged 11 commits into from
Sep 6, 2024
Merged

Add static calculation feature to matcalc/relaxation.py #29

merged 11 commits into from
Sep 6, 2024

Commits on Aug 12, 2024

  1. Add static calculation feature to matcalc/relaxation.py 

    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]>
    @rul048
    rul048 committed Aug 12, 2024
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  2. fix the ruff 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Aug 12, 2024
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Commits on Aug 30, 2024

  1. Merge branch 'main' into patch-7

    @rul048
    rul048 committed Aug 30, 2024
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  2. Calculate forces and stress 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Aug 30, 2024
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  3. fix the ruff 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Aug 30, 2024
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Commits on Sep 3, 2024

  1. Add unittests for relaxation.py 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 3, 2024
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  2. fix the ruff 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 3, 2024
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  3. fix the ruff 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 3, 2024
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Commits on Sep 6, 2024

  1. assert efs based on value 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 6, 2024
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  2. fix the pytest 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 6, 2024
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  3. fix the pytest 

    Signed-off-by: Runze Liu <[email protected]>
    @rul048
    rul048 committed Sep 6, 2024
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