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Create a DPDintegrator class #35

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PabloPalaciosAlonso
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@PabloPalaciosAlonso PabloPalaciosAlonso commented Mar 6, 2024

Closes #34

@@ -0,0 +1,75 @@
#pragma once
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Add attribution, etc.

@RaulPPelaez
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Please add a test here: https://github.com/RaulPPelaez/UAMMD/tree/v2.x/test
You can create a directory and add it here:

add_subdirectory(BDHI/DPStokes)
add_subdirectory(BDHI/FCM)
add_subdirectory(BDHI/PSE)
add_subdirectory(BDHI/quasi2D)
add_subdirectory(utils)
add_subdirectory(misc/chebyshev)
add_subdirectory(misc/ibm)
add_subdirectory(misc/lanczos)

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
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@PabloPalaciosAlonso
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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?

@RaulPPelaez
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Replace!

@RaulPPelaez
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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
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@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
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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.

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Make DPD an Integrator instead of a Potential
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