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Merge branch 'main' into dev
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hsulab committed Apr 30, 2024
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46 changes: 25 additions & 21 deletions docs/source/installation.rst
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Expand Up @@ -33,28 +33,32 @@ Optional:
- sella 2.0.2
- plumed 2.7.3

From Source
-----------

Use conda to install necessary packages and add executable **gdp** to PATH.
From Source, Conda or Pip
-------------------------

.. code-block:: shell
# install packages
$ conda install ase dscribe joblib networkx tinydb pyyaml omegaconf h5py -c conda-forge
# download repository
# 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
# copy package to conda lib if it is python3.10
$ cp -r ./GDPy/GDPy $CONDA_PREFIX/lib/python3.10/site-packages/
# copy executable to conda bin
$ cp ./GDPy/bin/gdp $CONDA_PREFIX/bin
From Conda
----------

Coming...

From Pip
--------

Coming...
# 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

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