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mphowardlab / azplugins

A HOOMD-blue component for soft matter simulations.
BSD 3-Clause "New" or "Revised" License
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Add shift parameter to FENE bond potential #61

Closed judevishnu closed 2 years ago

judevishnu commented 2 years ago

I have made changes to the BondEvaluatorFene.h and associated files like module.cc, test_bond_fene.py and bond.py , like you have asked, in order to change the FENE bond potential to V = -0.5kR0R0ln(1-((r-delta)/R0)^2)

mphoward commented 2 years ago

There is a failing test (see output above) related to the energy in your new potential energy code. Could you please investigate? Note that you are able to run these tests locally as well using ctest if you want to check on your workstation before comitting.

judevishnu commented 2 years ago

Dear Mike,

Would you tell me the command to run these unit-tests. I think I found the mistake, but will run this before I commit.

Regards,

Jude

From: Michael Howard @.***> Sent: Tuesday, March 1, 2022 3:45:45 PM To: mphowardlab/azplugins Cc: Vishnu, Jude Ann; Author Subject: Re: [mphowardlab/azplugins] Feature fenebondshift (PR #61)

There is a failing test (see output above) related to the energy in your new potential energy code. Could you please investigate? Note that you are able to run these tests locally as well using ctest if you want to check on your workstation before comitting.

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mphoward commented 2 years ago

How to run tests is described in the README, but in the build directory:

make test

will run all tests, or you can invoke ctest with options to run only certain tests like:

ctest -R azplugins-test_bond_fene-*

will get you all the tests whose name matches this pattern