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Creating conda environment

Here, we assume that you have a working C/C++ compiler and that it supports the C++14 or newer standard. In the existing conda environment (ABP) please install these additional packages:

  • cmake
  • ipympl
  • nodejs

conda install -c anaconda cmake

conda install -c conda-forge ipympl

conda install -c conda-forge nodejs

Please also install the following extensions for JupyterLab:

jupyter labextension install @jupyter-widgets/jupyterlab-manager jupyter-matplotlib

Installing cppmd module

In order to make the Python modules visible, please install the cppmd module. From the ABPTutorial/c++ directory type:

python setup.py install

In order to test the installation, you can type

python -c 'from cppmd.md import *; b = Box(10.0, 10.0); print(b)'

If the cppmd module has been properly installed, the output of the previous line should look like:

<box Lx = 10 Ly = 10 
<box Lx = (-5, 5)
<box Ly = (-5, 5)
periodic_Lx = 1 periodic_Ly = 1 >