-
Notifications
You must be signed in to change notification settings - Fork 11
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Create a DPDintegrator class #35
base: v2.x
Are you sure you want to change the base?
Conversation
@@ -0,0 +1,75 @@ | |||
#pragma once |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Add attribution, etc.
Please add a test here: https://github.com/RaulPPelaez/UAMMD/tree/v2.x/test Lines 67 to 74 in 2318d4e
You can copy paste from here https://github.com/RaulPPelaez/UAMMD/tree/v2.x/test/utils A simple one that asserts that your class and VerletNVE+DPDpotential yield equivalent results would suffice. |
Please also update the docs here https://github.com/RaulPPelaez/UAMMD/blob/v2.x/docs/Integrator/LangevinDynamics.rst#usage-1 |
When updating the docs, should I replace the current example that employes the VerletNVE+DPD by the new class, or add the new example as another method of conducting DPD simulations? |
Replace! |
You need to add a CMakeLists.txt also to the DPD test folder:
|
@PabloPalaciosAlonso, the error you are playing around with stems from here in the CI: I have no idea why I wrote "yes" there. It should be ${CONDA_PREFIX} |
I was able to fix in main. You can sync your branch. |
Closes #34