Installation

Requirements

Must:

• Python 3.9

• matplotlib 3.5.0

• numpy 1.21.2

• scipy 1.7.3

• scikit-learn 1.0.1

• ase 3.22.1

• dscribe 1.2.1

• joblib 1.1.0

• tinydb 4.7.0

• pyyaml 6.0

• networkx 2.6.3

• omegaconf 2.3.0

• h5py 3.7.0

Optional:

• jax 0.2.27

• pytorch 1.10.1

• sella 2.0.2

• plumed 2.7.3

From Source, Conda or Pip

# Create a python environment

# Install the latest RELEASED version from anaconda
$ conda install gdpx -c conda-forge

# or from pypi
$ pip install gdpx

# Install the latest development version
# 1. download the MAIN branch
$ git clone https://github.com/hsulab/GDPy.git
#    or the DEV branch
$ git clone -b dev https://github.com/hsulab/GDPy.git

# 2. Use pip to install the an editable version to
#    the current environment
$ cd GDPy
$ pip install -e ./

# 3. Update the source code
$ cd GDPy
$ git fetch
$ git pull