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Add GeM CV #242

Merged
merged 5 commits into from
Feb 8, 2023
Merged

Add GeM CV #242

merged 5 commits into from
Feb 8, 2023

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pabloferz
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Accidentally closed #231. Reopening on top #240 (so tests pass).

Original PR description:

Implementation of the Geometry Matching (GeM) Local Order Metric (LOM). The algorithm enabling the measurement of order in the neighborhood of an atomic or molecular site is described in Martelli2018.

CC: @maggiezimon

@maggiezimon
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@pabloferz I can see that the test_pickle.py is failing because there is no COLVAR_ARGS specified for GeM. Do you need any help?

@pabloferz
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pabloferz commented Feb 7, 2023

If tests pass, this should be ready. I did some modifications on the transformations code, but I have validated them.

Sorry for the long delay here @maggiezimon, and thank you for the contribution!

@maggiezimon
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@pabloferz I saw your changes. Thank you for your help.

@pabloferz
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@maggiezimon, if you are OK with this, can you do Files changed > Review changes > Approve?

@pabloferz pabloferz merged commit 9ab4875 into main Feb 8, 2023
@pabloferz pabloferz deleted the gem branch February 8, 2023 16:44
@pabloferz
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Thanks again for this!

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2 participants