Installation#
Python version support#
Officially Python 3.11, 3.12, 3.13, and 3.14.
Installing from PyPI#
pyscfad can be installed via pip from PyPI.
pip install pyscfad
To install the CUDA compatible version, run
pip install pyscfad[cuda12]
Installing from source#
The source code of pyscfad can be obtained by cloning the Github repository.
cd $HOME
git clone https://github.com/fishjojo/pyscfad.git
The main part of pyscfad is pure Python.
One can simply add the top directory of pyscfad to the environment variable PYTHONPATH.
export PYTHONPATH=$HOME/pyscfad:$PYTHONPATH
Alternatively, one can install pyscfad locally via pip by running the following command at the top directory of pyscfad.
cd $HOME/pyscfad
pip install -e .
Installing pyscfadlib (CPU only)#
pyscfadlib is the C extension to pyscfad that provides efficient gradient backpropagation implementations. Similarly, one can install pyscfadlib locally via pip.
cd $HOME/pyscfad/pyscfadlib
pip install -e .
Or one can manually compile the C code, and then add pyscfadlib to PYTHONPATH.
cd $HOME/pyscfad/pyscfadlib/pyscfadlib
mkdir build
cd build
cmake ..
make
export PYTHONPATH=$HOME/pyscfad/pyscfadlib:$PYTHONPATH
Note
For Mac with ARM64 architectures, one needs to set the environment variable
CMAKE_OSX_ARCHITECTURES=arm64.
Dependencies#
pyscfad requires the following dependencies.
Package |
supported versions |
|---|---|
>=0.7.1,<0.9 |
|
>=0.2 |
|
>=2.3 |
|
>=0.1 |