CP2K_kit is a code to:
(1) Generate CP2K input file
(2) Analyze CP2K trajectory
(3) Optimize GTH pseudopotentials and basis sets
(4) Do thermodynamic integration
(5) Optimize neural network force field
The code is mainly written in Python and Fortran.
Email: lujunbo15@gmail.com
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Prerequisites
- Python 3.5 or higher
- Numpy 1.8.0 or higher
- psutil
Suggestion: as we will use deepmd-kit software, we recommend users could install deepmd-kit
at first. Then add the environmental variable of deepmd-kit. It will include python and numpy.
Then intall psutil by using pip3 in deepmd-kit/bin directory:
pip3 install psutil -
Install GNU parallel
Download GNU parallel source code from https://www.gnu.org/software/parallel/
tar -jxvf parallel-latest.tar.bz2
cd parallel-latest
./configure --prefix=parallel_install_path
make
make install -
Compile core module
git clone https://github.com/JunboLu/CP2K_kit.git
!Caution: When downloading CP2K_kit through zip version, please change the name "CP2K_kit-main"
to "CP2K_kit" after you unzip it.
cd CP2K_kit_directory/lib
change directory of f2py in Makefile
!Caution: If your gcc version is low, f2py cannot compile core code successfully, please update your
gcc up to 6.3.
make -
Environmental variable
export PYTHONPATH=../CP2K_kit_directory:$PYTHONPATH
change python_exe and CP2K_kit directory in CP2K_kit_directory/bin/CP2K_kit file
export PATH=CP2K_kit_directory/bin:$PATH
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CP2K_kit is an user-friendly code.
The input files are in example directory.
Users just need to run:
CP2K_kit input.inp