Build Example: TwoCenterIntegral Section in ABACUS

An example project built with pybind11 and scikit-build-core. Python 3.7+ (see older commits for older versions of Python).

Installation

• Create and activate a new conda env, e.g. conda create -n myenv python=3.8 & conda activate myenv.
• Clone ABACUS main repository and cd abacus-develop/python/pyabacus.
• Build pyabacus by pip install -v . or install test dependencies & build pyabacus by pip install .[test]. (Use pip install -v .[test] -i https://pypi.tuna.tsinghua.edu.cn/simple to accelerate installation process.)

CI Examples

There are examples for CI in .github/workflows. A simple way to produces binary "wheels" for all platforms is illustrated in the "wheels.yml" file, using cibuildwheel.

Use pytest -v to run all the unit tests for pyabacus in the local machine.

$ cd tests/
$ pytest -v

Run python vis_nao.py to visualize the numerical orbital.

$ cd examples/
$ python vis_nao.py

Run python ex_s_rotate.py in examples to check the S matrix.

$ cd examples/
$ python ex_s_rotate.py
norm(S_e3 - S_numer) =  3.341208104032616e-15

License

pybind11 is provided under a BSD-style license that can be found in the LICENSE file. By using, distributing, or contributing to this project, you agree to the terms and conditions of this license.

Test call

import pyabacus as m
s = m.ModuleBase.Sphbes()
s.sphbesj(1, 0.0)
0.0