How to install HDNNP

Python installation

We recommend that you install python using pyenv, because non-sudo user can install any python version on any computer.

We confirmed that this program works only with python 3.6.7.

(on Linux)
$ git clone https://github.com/yyuu/pyenv.git ~/.pyenv
(on MacOS)
$ brew install pyenv

$ echo 'export PYENV_ROOT="$HOME/.pyenv"' >> ~/.bash_profile
$ echo 'export PATH="$PYENV_ROOT/bin:$PATH"' >> ~/.bash_profile
$ echo 'eval "$(pyenv init -)"' >> ~/.bash_profile
$ source ~/.bash_profile

$ pyenv install 3.6.7

Get source code

Note

This program is now under development, not uploaded to PyPI.

You have to get source code and install it manually.

$ git clone https://github.com/ogura-edu/HDNNP.git

Install dependencies and this program

Via pipenv

$ cd HDNNP/
$ pyenv local 3.6.7
$ pip install pipenv
$ pipenv install --dev

(activate)
$ pipenv shell

(for example:)
(HDNNP) $ hdnnpy train

(deactivate)
(HDNNP) $ exit

Via anaconda

Anaconda also can be installed by pyenv.

$ cd HDNNP/
$ pyenv install anaconda3-xxx
$ pyenv local anaconda3-xxx
$ conda env create -n HDNNP --file condaenv.yaml

(activate)
$ conda activate HDNNP

(for example:)
(HDNNP) $ hdnnpy train

(deactivate)
(HDNNP) $ conda deactivate

Via raw pip

You can install all dependent packages manually. The dependent packages are written in Pipfile, condaenv.yaml or requirements.txt.

$ cd HDNNP/
$ pip install PKG1 PKG2 ...
$ pip install --editable .