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Create a DPDintegrator class

Open PabloPalaciosAlonso opened this issue 11 months ago • 7 comments

Closes #34

PabloPalaciosAlonso avatar Mar 06 '24 13:03 PabloPalaciosAlonso

Please add a test here: https://github.com/RaulPPelaez/UAMMD/tree/v2.x/test You can create a directory and add it here: https://github.com/RaulPPelaez/UAMMD/blob/2318d4e8419101dc6e325556acc289ef10518cc2/test/CMakeLists.txt#L67-L74 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.

RaulPPelaez avatar Mar 06 '24 14:03 RaulPPelaez

Please also update the docs here https://github.com/RaulPPelaez/UAMMD/blob/v2.x/docs/Integrator/LangevinDynamics.rst#usage-1

RaulPPelaez avatar Mar 06 '24 14:03 RaulPPelaez

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?

PabloPalaciosAlonso avatar Mar 06 '24 16:03 PabloPalaciosAlonso

Replace!

RaulPPelaez avatar Mar 07 '24 06:03 RaulPPelaez

You need to add a CMakeLists.txt also to the DPD test folder:

-- Found Python: /home/runner/micromamba/envs/uammd/bin/python3.11 (found version "3.11.8") found components: Interpreter 
CMake Error at CMakeLists.txt:75 (add_subdirectory):
  The source directory

    /home/runner/work/UAMMD/UAMMD/test/DPD
-- Configuring incomplete, errors occurred!

  does not contain a CMakeLists.txt file.

RaulPPelaez avatar Mar 07 '24 06:03 RaulPPelaez

@PabloPalaciosAlonso, the error you are playing around with stems from here in the CI: cmake -DCMAKE_INSTALL_PREFIX=yes ..

I have no idea why I wrote "yes" there. It should be ${CONDA_PREFIX}

RaulPPelaez avatar Mar 11 '24 11:03 RaulPPelaez

I was able to fix in main. You can sync your branch. CUDA 10.2 is still broken, I do not know exactly what the problem is, though.

RaulPPelaez avatar Mar 11 '24 12:03 RaulPPelaez