1. Installation

Conda installation is recommended. The package can be downloaded from here.

1.1. Conda environment

cp2kmdpy has been built and tested on python 3.8. You can use the following commands to create a virtual conda environment with all the cp2kmdpy dependencies.

>>> conda create -n mosdef38 -c mosdef -c conda-forge -c omnia python=3.8 mbuild==0.15.1 foyer==0.12.0 signac signac-flow pandas
>>> conda activate mosdef38
>>> conda install -c conda-forge openbabel
>>> pip install unyt
>>> pip install ele==0.2.0
>>> git clone https://github.com/ramanishsingh/cp2kmdpy.git
>>> cd cp2kmdpy
>>> pip install -e .
>>> cd ..
>>> git clone https://github.com/ramanishsingh/mosdef_cp2k_writer
>>> cd mosdef_cp2k_writer
>>> pip install -e .